3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CED0091628)

Record Information

Version

1.0

Creation Date

2026-08-22 00:57:36 UTC

Update Date

2026-08-22 00:57:36 UTC

SynCED ID

CED0091628

Secondary Accession Numbers

CHEM207392

Identification

Common Name

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

Class

Small Molecule

Description

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one belongs to the pyridopyrimidines, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C23H27FN4O3 and an average molecular weight of 426.50 g/mol. It has been identified in one recorded source, specifically within household cleaning and consumer products associated with non-electric simulated smoking devices.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₃H₂₇FN₄O₃

Average Molecular Mass

426.500 g/mol

Monoisotopic Mass

426.207 g/mol

CAS Registry Number

144598-75-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3

InChI Key

PMXMIIMHBWHSKN-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

second generation antipsychotic (PMC10190148 )?

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a59-5696500000-a1613a1582e63c496dad	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-001i-8471900000-a149ff175555e0db24e9	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0000900000-455daaf1442d16f7bdaa	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0010900000-dfa5205279a00e3db1e5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0090300000-40916890e9a9a7068fa9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0090000000-e69a1027f43e06f96a84	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0090000000-5a71379b6aa632f43ea0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0090000000-103c0bd1983ff6c70791	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0000900000-67897696e1ccd20be748	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0010900000-3f0ac407b1be971eacce	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0090000000-667604bf1f7b3eb44b05	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0090300000-d85372a8c1c3760561b7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-0010900000-4c04153687e330cf24f2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2190300000-49c57d85e07909de54b7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0553-1953000000-4d3870a4f5b6d29b2e93	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0100900000-84585ac1690268aadeb8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00or-0762900000-06cb779681cd658cd019	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-3495000000-eae8a7bebdef7929728b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000900000-5841a1f00bf45590e4cb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-0021900000-f500c685d988a30e3b2b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0291100000-4f2ff3ad6bd7637e3474	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0001900000-2e23abd8cfea8f54e176	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1220900000-423d3855930b6ff1c88b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0693200000-e42a7777acb1ba6bfe15	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
143.0 Log mg/kg [80:250]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs01087	Implant	Healthcare, pharmaceuticals & veterinary products	PMC11054165

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.641 Applicability Domain 1.0 Statistical Significance 6.90e-04 Supporting Reference Compounds 1498 E-value 5.3716
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.634 Applicability Domain 1.0 Statistical Significance 6.40e-04 Supporting Reference Compounds 823 E-value 4.98235
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.634 Applicability Domain 1.0 Statistical Significance 7.30e-04 Supporting Reference Compounds 955 E-value 5.68299
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.634 Applicability Domain 1.0 Statistical Significance 0.0017 Supporting Reference Compounds 1103 E-value 13.3122
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.63 Applicability Domain 1.0 Statistical Significance 4.40e-04 Supporting Reference Compounds 565 E-value 3.42537
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.627 Applicability Domain 1.0 Statistical Significance 0.0013 Supporting Reference Compounds 953 E-value 10.5096
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.626 Applicability Domain 1.0 Statistical Significance 3.40e-04 Supporting Reference Compounds 507 E-value 2.64687
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.624 Applicability Domain 1.0 Statistical Significance 0.0014 Supporting Reference Compounds 861 E-value 10.8989
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.621 Applicability Domain 1.0 Statistical Significance 4.70e-04 Supporting Reference Compounds 376 E-value 3.65891
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.618 Applicability Domain 1.0 Statistical Significance 6.70e-04 Supporting Reference Compounds 425 E-value 5.2159
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.594 Applicability Domain 1.0 Statistical Significance 0.0011 Supporting Reference Compounds 524 E-value 8.32987
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.569 Applicability Domain 1.0 Statistical Significance 6.70e-04 Supporting Reference Compounds 487 E-value 5.2159
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.565 Applicability Domain 1.0 Statistical Significance 4.40e-04 Supporting Reference Compounds 386 E-value 3.42537
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.535 Applicability Domain 0.746 Statistical Significance 0.0014 Supporting Reference Compounds 380 E-value 10.5875
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.534 Applicability Domain 1.0 Statistical Significance 5.40e-04 Supporting Reference Compounds 340 E-value 4.20386
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.529 Applicability Domain 0.746 Statistical Significance 0.0037 Supporting Reference Compounds 528 E-value 28.9599
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.528 Applicability Domain 0.746 Statistical Significance 0.0033 Supporting Reference Compounds 541 E-value 26.0795
Click to view 3D structure	Histamine H1 receptor	P31389	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.528 Applicability Domain 0.746 Statistical Significance 3.60e-04 Supporting Reference Compounds 101 E-value 2.80257
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	Prediction Confidence Score 0.528 Applicability Domain 0.746 Statistical Significance 7.50e-04 Supporting Reference Compounds 185 E-value 5.83869
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	Prediction Confidence Score 0.528 Applicability Domain 1.0 Statistical Significance 8.60e-04 Supporting Reference Compounds 337 E-value 6.69503
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.526 Applicability Domain 0.746 Statistical Significance 0.0013 Supporting Reference Compounds 536 E-value 9.9647
Click to view 3D structure	D(3) dopamine receptor	P19020	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.519 Applicability Domain 0.746 Statistical Significance 0.0015 Supporting Reference Compounds 145 E-value 11.7552
Click to view 3D structure	5-hydroxytryptamine receptor 7	P32305	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.518 Applicability Domain 0.746 Statistical Significance 0.001 Supporting Reference Compounds 115 E-value 7.86277
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	Prediction Confidence Score 0.517 Applicability Domain 1.0 Statistical Significance 7.00e-04 Supporting Reference Compounds 209 E-value 5.44945
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	Prediction Confidence Score 0.515 Applicability Domain 1.0 Statistical Significance 0.0011 Supporting Reference Compounds 365 E-value 8.64126