(1s,8r)-5-[(6-chloropyridin-3-yl)methyl]-7-nitro-11-oxa-2,5-diazatricyclo[6.2.1.02,6]undec-6-ene (CED0174301)

Record Information
Version1.0
Creation Date2026-08-19 05:38:35 UTC
Update Date2026-08-19 05:38:35 UTC
Accession NumberCHEM178638
Identification
Common Name(1s,8r)-5-[(6-chloropyridin-3-yl)methyl]-7-nitro-11-oxa-2,5-diazatricyclo[6.2.1.02,6]undec-6-ene
ClassSmall Molecule
Description
(1s,8r)-5-[(6-chloropyridin-3-yl)methyl]-7-nitro-11-oxa-2,5-diazatricyclo[6.2.1.02,6]undec-6-ene belongs to the azepines, a class of organoheterocyclic compounds within the organic compounds. This compound has the formula C14H15ClN4O3 and an average molecular weight of 322.75 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H15ClN4O3
Average Molecular Mass322.750 g/mol
Monoisotopic Mass322.083 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C14H15ClN4O3/c15-11-3-1-9(7-16-11)8-17-5-6-18-12-4-2-10(22-12)13(14(17)18)19(20)21/h1,3,7,10,12H,2,4-6,8H2/t10-,12+/m1/s1
InChI KeyNDHXMRFNYMNBKO-PWSUYJOCSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
662.0Log mg/kg[370:1200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-4P09482Gallus gallusPredicted (SEA)0.389246
Click to view 3D structureAcetylcholine-binding proteinP58154Lymnaea stagnalisPredicted (SEA)2.33548
Click to view 3D structureSoluble acetylcholine receptorQ8WSF8Aplysia californicaPredicted (SEA)0.389246
Click to view 3D structureNicotinic acetylcholine receptor alpha 5 subunitA9XFY4Musca domesticaPredicted (SEA)0.389246
Neuronal acetylcholine receptor subunit alpha-7 structureClick to view 3D structureNeuronal acetylcholine receptor subunit alpha-7P36544HumansPredicted (SEA)29.427
Neuronal acetylcholine receptor subunit alpha-3 structureClick to view 3D structureNeuronal acetylcholine receptor subunit alpha-3P32297HumansPredicted (SEA)1.24559
Click to view 3D structureNicotinic acetylcholine receptor alpha8 subunitH6TY12Periplaneta americanaPredicted (SEA)1.01204
Acetylcholine receptor subunit alpha structureClick to view 3D structureAcetylcholine receptor subunit alphaP02708HumansPredicted (SEA)3.34752
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)6388.77
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-4P09483Rattus norvegicusPredicted (SEA)9.809
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)6816.71
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)6507.42
Click to view 3D structurePatatin-like phospholipase domain-containing protein 6Q3TRM4Mus musculusPredicted (SEA)251.297
Protein kinase C theta type structureClick to view 3D structureProtein kinase C theta typeQ04759HumansPredicted (SEA)4358.7
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)4619.11
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7128.89
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-7Q05941Rattus norvegicusPredicted (SEA)747.586
Nuclear receptor subfamily 1 group D member 1 structureClick to view 3D structureNuclear receptor subfamily 1 group D member 1P20393HumansPredicted (SEA)10.9767
Click to view 3D structureL-amino-acid oxidaseQ96RQ9HumansPredicted (SEA)101.438
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)5102.55
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)6771.4
Chitinase-3-like protein 1 structureClick to view 3D structureChitinase-3-like protein 1P36222HumansPredicted (SEA)174.382
Acidic mammalian chitinase structureClick to view 3D structureAcidic mammalian chitinaseQ9BZP6HumansPredicted (SEA)220.78
Click to view 3D structureAcetylcholine receptor subunit beta-like 2P25162Drosophila melanogasterPredicted (SEA)0.467095
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-4O70174Mus musculusPredicted (SEA)0.389246
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available