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

C27H27ClN2O — CID 3458256

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

3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 3458256) has the molecular formula C27H27ClN2O and a molecular weight of 430.98 g/mol. Its IUPAC name is 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
• PubChem CID: 3458256
• Molecular Formula: C27H27ClN2O
• Molecular Weight: 430.98 g/mol
• Exact Mass: 430.18
• IUPAC Name: 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
• SMILES: CCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cccc(C)c2)C1=O
• InChI: InChI=1S/C27H27ClN2O/c1-4-19(3)25-27(31)30(17-20-10-8-9-18(2)15-20)24-14-13-22(28)16-23(24)26(29-25)21-11-6-5-7-12-21/h5-16,19,25H,4,17H2,1-3H3
• InChIKey: QNAAQYPNHRMQJJ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.98
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 3458256) is 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

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

The canonical SMILES for 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is CCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cccc(C)c2)C1=O.

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

The InChIKey is QNAAQYPNHRMQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O/c1-4-19(3)25-27(31)30(17-20-10-8-9-18(2)15-20)24-14-13-22(28)16-23(24)26(29-25)21-11-6-5-7-12-21/h5-16,19,25H,4,17H2,1-3H3.

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

3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 430.98 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3458256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).