4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

C29H30ClN3O — CID 142131557

About 4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (PubChem CID 142131557) has the molecular formula C29H30ClN3O and a molecular weight of 472.03 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 142131557
• Molecular Formula: C29H30ClN3O
• Molecular Weight: 472.03 g/mol
• Exact Mass: 471.21
• IUPAC Name: 4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1CN(Cc2ccc(Cl)cc2)Cc2ccccc2N1Cc1ccc(CN2CC=CCC2)cc1
• InChI: InChI=1S/C29H30ClN3O/c30-27-14-12-24(13-15-27)19-32-21-26-6-2-3-7-28(26)33(29(34)22-32)20-25-10-8-23(9-11-25)18-31-16-4-1-5-17-31/h1-4,6-15H,5,16-22H2
• InChIKey: FLNBWIVSHPVALP-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.03
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (CID 142131557) is 4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is O=C1CN(Cc2ccc(Cl)cc2)Cc2ccccc2N1Cc1ccc(CN2CC=CCC2)cc1.

What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is FLNBWIVSHPVALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O/c30-27-14-12-24(13-15-27)19-32-21-26-6-2-3-7-28(26)33(29(34)22-32)20-25-10-8-23(9-11-25)18-31-16-4-1-5-17-31/h1-4,6-15H,5,16-22H2.

What are the key properties of 4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 472.03 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methyl]-1-[[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 142131557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).