2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide

C32H35N7O2 — CID 139643207

About 2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide

2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide (PubChem CID 139643207) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide
• PubChem CID: 139643207
• Molecular Formula: C32H35N7O2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.29
• IUPAC Name: 2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide
• SMILES: NC1(CC(=O)NC2CCc3ccccc3N(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)C2=O)CCCCC1
• InChI: InChI=1S/C32H35N7O2/c33-32(18-6-1-7-19-32)20-29(40)34-27-17-16-24-8-2-5-11-28(24)39(31(27)41)21-22-12-14-23(15-13-22)25-9-3-4-10-26(25)30-35-37-38-36-30/h2-5,8-15,27H,1,6-7,16-21,33H2,(H,34,40)(H,35,36,37,38)
• InChIKey: FALGTKAYMDFAOI-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 129.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide?

The IUPAC name of 2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide (CID 139643207) is 2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide.

What is the SMILES notation for 2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide?

The canonical SMILES for 2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide is NC1(CC(=O)NC2CCc3ccccc3N(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)C2=O)CCCCC1.

What is the InChIKey of 2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide?

The InChIKey is FALGTKAYMDFAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2/c33-32(18-6-1-7-19-32)20-29(40)34-27-17-16-24-8-2-5-11-28(24)39(31(27)41)21-22-12-14-23(15-13-22)25-9-3-4-10-26(25)30-35-37-38-36-30/h2-5,8-15,27H,1,6-7,16-21,33H2,(H,34,40)(H,35,36,37,38).

What are the key properties of 2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide?

2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide has a molecular weight of 549.68 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide is sourced from PubChem (CID 139643207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).