7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one

C16H13ClN2O — CID 45358967

IUPAC7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one
SMILES[2H]c1c([2H])c([2H])c(C2=NCC(=O)N(C)c3ccc(Cl)cc32)c([2H])c1[2H]
InChIInChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3/i2D,3D,4D,5D,6D
InChIKeyAAOVKJBEBIDNHE-VIQYUKPQSA-N
MW289.78 g/mol
LogP3.15
Rot. Bonds1

About 7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one

7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 45358967) has the molecular formula C16H13ClN2O and a molecular weight of 289.78 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one
PubChem CID45358967
Molecular FormulaC16H13ClN2O
Molecular Weight289.78 g/mol
Exact Mass289.10
IUPAC Name7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one
SMILES[2H]c1c([2H])c([2H])c(C2=NCC(=O)N(C)c3ccc(Cl)cc32)c([2H])c1[2H]
InChIInChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3/i2D,3D,4D,5D,6D
InChIKeyAAOVKJBEBIDNHE-VIQYUKPQSA-N
XLogP3.15
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one (CID 45358967) is 7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one is [2H]c1c([2H])c([2H])c(C2=NCC(=O)N(C)c3ccc(Cl)cc32)c([2H])c1[2H].
What is the InChIKey of 7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is AAOVKJBEBIDNHE-VIQYUKPQSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3/i2D,3D,4D,5D,6D.
What are the key properties of 7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one?
7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 289.78 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 45358967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).