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

C26H25ClN2O — CID 145475789

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

7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 145475789) has the molecular formula C26H25ClN2O and a molecular weight of 416.95 g/mol. Its IUPAC name is 7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one
• PubChem CID: 145475789
• Molecular Formula: C26H25ClN2O
• Molecular Weight: 416.95 g/mol
• Exact Mass: 416.17
• IUPAC Name: 7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one
• SMILES: CCc1cccc(CC2N=C(c3ccc(C)cc3)c3cc(Cl)ccc3N(C)C2=O)c1
• InChI: InChI=1S/C26H25ClN2O/c1-4-18-6-5-7-19(14-18)15-23-26(30)29(3)24-13-12-21(27)16-22(24)25(28-23)20-10-8-17(2)9-11-20/h5-14,16,23H,4,15H2,1-3H3
• InChIKey: QJVLZJWGZFLVRN-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.95
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one (CID 145475789) is 7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one.

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

The canonical SMILES for 7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one is CCc1cccc(CC2N=C(c3ccc(C)cc3)c3cc(Cl)ccc3N(C)C2=O)c1.

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

The InChIKey is QJVLZJWGZFLVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O/c1-4-18-6-5-7-19(14-18)15-23-26(30)29(3)24-13-12-21(27)16-22(24)25(28-23)20-10-8-17(2)9-11-20/h5-14,16,23H,4,15H2,1-3H3.

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

7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 416.95 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145475789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).