7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one

C25H23ClN2O — CID 145475887

About 7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one

7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 145475887) has the molecular formula C25H23ClN2O and a molecular weight of 402.93 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
• PubChem CID: 145475887
• Molecular Formula: C25H23ClN2O
• Molecular Weight: 402.93 g/mol
• Exact Mass: 402.15
• IUPAC Name: 7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
• SMILES: Cc1ccc(C2=NC(Cc3ccccc3C)C(=O)N(C)c3ccc(Cl)cc32)cc1
• InChI: InChI=1S/C25H23ClN2O/c1-16-8-10-18(11-9-16)24-21-15-20(26)12-13-23(21)28(3)25(29)22(27-24)14-19-7-5-4-6-17(19)2/h4-13,15,22H,14H2,1-3H3
• InChIKey: SAIGXJSEWXTCBP-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.93
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?

The IUPAC name of 7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (CID 145475887) is 7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

What is the SMILES notation for 7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?

The canonical SMILES for 7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is Cc1ccc(C2=NC(Cc3ccccc3C)C(=O)N(C)c3ccc(Cl)cc32)cc1.

What is the InChIKey of 7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?

The InChIKey is SAIGXJSEWXTCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O/c1-16-8-10-18(11-9-16)24-21-15-20(26)12-13-23(21)28(3)25(29)22(27-24)14-19-7-5-4-6-17(19)2/h4-13,15,22H,14H2,1-3H3.

What are the key properties of 7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?

7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 402.93 g/mol, XLogP of 5.38, 3 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-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145475887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).