5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C17H17ClN2O — CID 20896309

IUPAC5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1CNc2ccccc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H17ClN2O/c1-12-10-19-15-4-2-3-5-16(15)20(17(12)21)11-13-6-8-14(18)9-7-13/h2-9,12,19H,10-11H2,1H3
InChIKeyMPBIKFGCPVQWFM-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.93
Rot. Bonds2

About 5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 20896309) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID20896309
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1CNc2ccccc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H17ClN2O/c1-12-10-19-15-4-2-3-5-16(15)20(17(12)21)11-13-6-8-14(18)9-7-13/h2-9,12,19H,10-11H2,1H3
InChIKeyMPBIKFGCPVQWFM-UHFFFAOYSA-N
XLogP3.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-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 5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 20896309) is 5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is CC1CNc2ccccc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is MPBIKFGCPVQWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-12-10-19-15-4-2-3-5-16(15)20(17(12)21)11-13-6-8-14(18)9-7-13/h2-9,12,19H,10-11H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 300.79 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 20896309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).