8-Chloro-N-methyl-6-phenyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-1-methanamine

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Basic information

CAS: 37115-33-6
Standard SMILES: CNCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: XPMACCNVZKHGPT-UHFFFAOYSA-N
Molecular formula: C18H16ClN5
Average molar mass: 337.8 g/mol
Monoisotopic mass: 337.1094232

Overview

RN given refers to parent cpd

Names & identifiers

Preferred name: 8-Chloro-N-methyl-6-phenyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-1-methanamine
IUPAC: 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine
English name: mono-N-demethyladinazolam
Molecular formula: C18H16ClN5
Molecular weight: 337.80614

Names & synonyms

Mono-N-demethyladinazolamN-Desmethyladinozolam37115-33-6NYA2I3DDW4Mono-N-desmethyladin azolamU-42352DTXSID001906128-Chloro-N-methyl-6-phenyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-1-methanamineRefChem:159525DTXCID40113103mono-N-demethyladinazolam mesylateN-Desmethyladinazolam

Show more names

(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine

UNII-NYA2I3DDW4NDMAD1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamineU 42352CHEMBL436197SCHEMBL7314825NS00116019Q27285105

Database identifiers

CAS: 37115-33-6
PubChem CID: 119094
DTXSID: DTXSID00190612
ChEMBL: CHEMBL436197

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 24
Formal charge: 0
Complexity: 464

Physicochemical properties

FDA UNII: 2 I3DDW4 · NYA2I3DDW4

Chemistry & industry

Pharmacology

Metabolism/MetabolitesN-demethyladinazolam is a known human metabolite of adinazolam.

Related reactions

1 records

New reaction record

HRID 1413379As productuspto-grants-1981_02

Compound notes

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