2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide

C26H24ClN3O2 — CID 53002855

About 2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 53002855) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 53002855
• Molecular Formula: C26H24ClN3O2
• Molecular Weight: 445.95 g/mol
• Exact Mass: 445.16
• IUPAC Name: 2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)CN2C(=O)CC(c3ccccc3Cl)=Nc3ccccc32)cc1
• InChI: InChI=1S/C26H24ClN3O2/c1-17(2)18-11-13-19(14-12-18)28-25(31)16-30-24-10-6-5-9-22(24)29-23(15-26(30)32)20-7-3-4-8-21(20)27/h3-14,17H,15-16H2,1-2H3,(H,28,31)
• InChIKey: BPHBAKHYICWVHK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.95
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 53002855) is 2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CN2C(=O)CC(c3ccccc3Cl)=Nc3ccccc32)cc1.

What is the InChIKey of 2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is BPHBAKHYICWVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-17(2)18-11-13-19(14-12-18)28-25(31)16-30-24-10-6-5-9-22(24)29-23(15-26(30)32)20-7-3-4-8-21(20)27/h3-14,17H,15-16H2,1-2H3,(H,28,31).

What are the key properties of 2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 445.95 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 53002855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).