Summary

IMPPAT Phytochemical identifier: IMPHY006141

Phytochemical name: 2-Chlorodiazepam

Synonymous chemical names:
2'-chloro-diazepam

External chemical identifiers:
CID:76168, ChEMBL:CHEMBL268248, ZINC:ZINC000001022020, FDASRS:070818R7PB, SureChEMBL:SCHEMBL7486030, MolPort-019-736-689

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Chemical structure information

SMILES:
Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1Cl

InChI:
InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

InChIKey:
VPAYQWRBBOGGPY-UHFFFAOYSA-N

DeepSMILES:
Clcccccc6)C=NCC=O)N7C)))))cccccc6Cl

Functional groups:
cC(c)=NC, cCl, cN(C)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CN=C(c2ccccc2)c2ccccc2N1

Scaffold Graph/Node level:
OC1CNC(C2CCCCC2)C2CCCCC2N1

Scaffold Graph level:
CC1CCC(C2CCCCC2)C2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodiazepines

ClassyFire Subclass: 1,4-benzodiazepines

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.606

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Chemical structure download