7-Amino-flunitrazepam (CED0017580)

Record Information

Version

1.0

Creation Date

2016-05-25 03:13:54 UTC

Update Date

2026-08-19 14:41:02 UTC

SynCED ID

CED0017580

Secondary Accession Numbers

CHEM021200

Identification

Common Name

7-Amino-flunitrazepam

Class

Small Molecule

Description

7-Amino-flunitrazepam belongs to the 1,4-benzodiazepines, a subclass of benzodiazepines within the organic compounds. This organoheterocyclic compound has the chemical formula C16H14FN3O and an average molecular weight of 283.30 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Amino-flunitrazepam	HMDB
7-Aminoflunitrazepam	MeSH

Chemical Formula

C₁₆H₁₄FN₃O

Average Molecular Mass

283.300 g/mol

Monoisotopic Mass

283.112 g/mol

CAS Registry Number

34084-50-9

IUPAC Name

7-amino-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

Traditional Name

7-amino-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

SMILES

CN1C2=C(C=C(N)C=C2)C(=NCC1=O)C1=CC=CC=C1F

InChI Identifier

InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3

InChI Key

LTCDLGUFORGHGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,4-benzodiazepines

Alternative Parents

Substituents

1,4-benzodiazepine
Alpha-amino acid or derivatives
Halobenzene
Fluorobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Lactam
Ketimine
Carboxamide group
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organic nitrogen compound
Organohalogen compound
Imine
Organofluoride
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

Not Available

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

Property	Value	Source
Water Solubility	0.078 g/L	ALOGPS
logP	1.75	ALOGPS
logP	1.79	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	3.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	79.92 m³·mol⁻¹	ChemAxon
Polarizability	28.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-056r-0390000000-af0998ae246707abffff	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0090000000-8b528189821bc64ffcbb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001r-0390000000-f2f1b93ac84995b43d88	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0960000000-6568fe9f0eac810de9fb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-002o-0790000000-ea8f4cbacc671a33e9ba	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0090000000-ef62742c5ac8f806bb73	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0090000000-caa5760c370b0d97c93d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001r-0390000000-ba0a4d36fa4bd4fdff7d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-002r-0890000000-098f9c84e37e79744dc3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0553-1960000000-80a891b34144b8984dbf	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-052f-2930000000-10922dc8ee028d0b345b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0ktg-4910000000-a57f3641c39579e811a2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0ktg-7900000000-22b2738be1d3f8d3c07a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-02vi-9700000000-42204059aa969fd22551	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-0090000000-6285c5aa81773b87c31d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-0090000000-d98834db576b9bb907fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03xu-4190000000-99985f3376926882d49f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-de004e372b8ce696b8e1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-715c27f88f6ef67d0f5e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uxu-5090000000-72a5a6f18f056233a054	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-1caa123d8bd021ed211b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-1f681baf5bfec270ded7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00a6-0590000000-7143683bd08f670944ab	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-b5268cffe353b2dd6efc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-6ecb1cfbd567cd1508cc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-fec9ba7abd70db06b4a2	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
236.0 Log mg/kg [130:420]	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
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs01243	Alcoholic Beverages	Food, food processing & cookware	PMC6955736

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	Translocator protein	P30535	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.311 Applicability Domain 0.519 Statistical Significance 3.00e-05 Supporting Reference Compounds 2 E-value 0.233548
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-2	P47869	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.519 Statistical Significance 1.20e-04 Supporting Reference Compounds 14 E-value 0.934191
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-3	P34903	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.519 Statistical Significance 1.10e-04 Supporting Reference Compounds 13 E-value 0.856341
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-1	P14867	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.519 Statistical Significance 7.00e-04 Supporting Reference Compounds 43 E-value 5.44945
Click to view 3D structure	Translocator protein	P16257	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.519 Statistical Significance 0.0011 Supporting Reference Compounds 34 E-value 8.71911
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-5	P31644	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.519 Statistical Significance 6.80e-04 Supporting Reference Compounds 14 E-value 5.29375
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.365 Statistical Significance 0.2144 Supporting Reference Compounds 996 E-value 1669.32
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.365 Statistical Significance 0.2195 Supporting Reference Compounds 1017 E-value 1709.02
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.519 Statistical Significance 0.0534 Supporting Reference Compounds 201 E-value 415.948
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.34 Statistical Significance 0.3724 Supporting Reference Compounds 1498 E-value 2899.49
Click to view 3D structure	Cholecystokinin receptor type A	P30551	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.338 Statistical Significance 0.0221 Supporting Reference Compounds 30 E-value 172.28
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.433 Statistical Significance 0.4106 Supporting Reference Compounds 1538 E-value 3196.72
Click to view 3D structure	Bromodomain-containing protein 4	O60885	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.281 Low confidence Statistical Significance 0.0716 Supporting Reference Compounds 237 E-value 557.478
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.34 Statistical Significance 0.0701 Supporting Reference Compounds 296 E-value 545.879
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-3	P20236	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.519 Statistical Significance 7.00e-05 Supporting Reference Compounds 3 E-value 0.544945
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.338 Statistical Significance 0.2253 Supporting Reference Compounds 532 E-value 1753.63
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.327 Statistical Significance 0.2484 Supporting Reference Compounds 686 E-value 1934.01
Click to view 3D structure	Serine/threonine-protein kinase pim-2	Q9P1W9	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.275 Low confidence Statistical Significance 0.263 Supporting Reference Compounds 525 E-value 2047.36
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.275 Low confidence Statistical Significance 0.3716 Supporting Reference Compounds 906 E-value 2893.19
Click to view 3D structure	Serine/threonine-protein kinase D3	O94806	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.275 Low confidence Statistical Significance 0.3152 Supporting Reference Compounds 628 E-value 2454.04
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.275 Low confidence Statistical Significance 0.3457 Supporting Reference Compounds 727 E-value 2691.56
Click to view 3D structure	Aurora kinase A	P97477	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.365 Statistical Significance 0.0021 Supporting Reference Compounds 4 E-value 16.0369
Click to view 3D structure	Gastrin/cholecystokinin type B receptor	P32239	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.254 Low confidence Statistical Significance 0.0483 Supporting Reference Compounds 55 E-value 375.778
Click to view 3D structure	Mitogen-activated protein kinase 7	Q13164	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.267 Low confidence Statistical Significance 0.0954 Supporting Reference Compounds 113 E-value 742.915
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.254 Low confidence Statistical Significance 0.4281 Supporting Reference Compounds 1010 E-value 3332.96