2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

C26H25ClN4O3 — CID 67872548

About 2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 67872548) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
• PubChem CID: 67872548
• Molecular Formula: C26H25ClN4O3
• Molecular Weight: 476.96 g/mol
• Exact Mass: 476.16
• IUPAC Name: 2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
• SMILES: Cc1cccc(NC(=O)NC2CC(c3cccc(Cl)c3)c3ccccc3N(CC(N)=O)C2=O)c1
• InChI: InChI=1S/C26H25ClN4O3/c1-16-6-4-9-19(12-16)29-26(34)30-22-14-21(17-7-5-8-18(27)13-17)20-10-2-3-11-23(20)31(25(22)33)15-24(28)32/h2-13,21-22H,14-15H2,1H3,(H2,28,32)(H2,29,30,34)
• InChIKey: NRSBOMPCOKPNMI-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.96
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

The IUPAC name of 2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 67872548) is 2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

What is the SMILES notation for 2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

The canonical SMILES for 2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is Cc1cccc(NC(=O)NC2CC(c3cccc(Cl)c3)c3ccccc3N(CC(N)=O)C2=O)c1.

What is the InChIKey of 2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

The InChIKey is NRSBOMPCOKPNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-16-6-4-9-19(12-16)29-26(34)30-22-14-21(17-7-5-8-18(27)13-17)20-10-2-3-11-23(20)31(25(22)33)15-24(28)32/h2-13,21-22H,14-15H2,1H3,(H2,28,32)(H2,29,30,34).

What are the key properties of 2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 476.96 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 67872548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).