N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide

C41H48N2O3 — CID 70101009

About N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide

N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 70101009) has the molecular formula C41H48N2O3 and a molecular weight of 616.85 g/mol. Its IUPAC name is N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide
• PubChem CID: 70101009
• Molecular Formula: C41H48N2O3
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.37
• IUPAC Name: N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(CCC(=O)NCCCC(CCCC2CCc3cc(C(C)=O)ccc3NC2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C41H48N2O3/c1-31(44)34-21-24-39-35(29-34)20-16-33(30-43-39)11-9-26-41(36-12-5-3-6-13-36,37-14-7-4-8-15-37)27-10-28-42-40(45)25-19-32-17-22-38(46-2)23-18-32/h3-8,12-15,17-18,21-24,29,33,43H,9-11,16,19-20,25-28,30H2,1-2H3,(H,42,45)
• InChIKey: WNHKXBPZLVUKAI-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide?

The IUPAC name of N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide (CID 70101009) is N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide.

What is the SMILES notation for N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide?

The canonical SMILES for N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)NCCCC(CCCC2CCc3cc(C(C)=O)ccc3NC2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide?

The InChIKey is WNHKXBPZLVUKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N2O3/c1-31(44)34-21-24-39-35(29-34)20-16-33(30-43-39)11-9-26-41(36-12-5-3-6-13-36,37-14-7-4-8-15-37)27-10-28-42-40(45)25-19-32-17-22-38(46-2)23-18-32/h3-8,12-15,17-18,21-24,29,33,43H,9-11,16,19-20,25-28,30H2,1-2H3,(H,42,45).

What are the key properties of N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide?

N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 616.85 g/mol, XLogP of 8.56, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 70101009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).