2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid

C35H45FN4O4 — CID 123779460

About 2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 123779460) has the molecular formula C35H45FN4O4 and a molecular weight of 604.77 g/mol. Its IUPAC name is 2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 123779460
• Molecular Formula: C35H45FN4O4
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.34
• IUPAC Name: 2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid
• SMILES: CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)CCCc3ccc(CN4CCC(CC(=O)O)CC4)cc32)CC1
• InChI: InChI=1S/C35H45FN4O4/c1-23(2)37-34(43)28-10-14-30(15-11-28)40-31-20-25(22-39-18-16-24(17-19-39)21-33(41)42)6-7-26(31)4-3-5-32(40)38-35(44)27-8-12-29(36)13-9-27/h6-9,12-13,20,23-24,28,30H,3-5,10-11,14-19,21-22H2,1-2H3,(H,37,43)(H,41,42)/b38-32+
• InChIKey: KZNVUFYPZQTROM-WAQNPYFYSA-N
• XLogP: 5.98
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid (CID 123779460) is 2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)CCCc3ccc(CN4CCC(CC(=O)O)CC4)cc32)CC1.

What is the InChIKey of 2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid?

The InChIKey is KZNVUFYPZQTROM-WAQNPYFYSA-N. The full InChI is InChI=1S/C35H45FN4O4/c1-23(2)37-34(43)28-10-14-30(15-11-28)40-31-20-25(22-39-18-16-24(17-19-39)21-33(41)42)6-7-26(31)4-3-5-32(40)38-35(44)27-8-12-29(36)13-9-27/h6-9,12-13,20,23-24,28,30H,3-5,10-11,14-19,21-22H2,1-2H3,(H,37,43)(H,41,42)/b38-32+.

What are the key properties of 2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid?

2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 604.77 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 123779460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).