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

C34H43FN4O4 — CID 123578630

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

1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 123578630) has the molecular formula C34H43FN4O4 and a molecular weight of 590.74 g/mol. Its IUPAC name is 1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 123578630
• Molecular Formula: C34H43FN4O4
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.33
• IUPAC Name: 1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidine-4-carboxylic acid
• SMILES: CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)CCCc3ccc(CN4CCC(C(=O)O)CC4)cc32)CC1
• InChI: InChI=1S/C34H43FN4O4/c1-22(2)36-32(40)26-10-14-29(15-11-26)39-30-20-23(21-38-18-16-27(17-19-38)34(42)43)6-7-24(30)4-3-5-31(39)37-33(41)25-8-12-28(35)13-9-25/h6-9,12-13,20,22,26-27,29H,3-5,10-11,14-19,21H2,1-2H3,(H,36,40)(H,42,43)/b37-31+
• InChIKey: QLKDGUNFNLGHML-USLOJTSYSA-N
• XLogP: 5.59
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	5.59
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 1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidine-4-carboxylic acid (CID 123578630) is 1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidine-4-carboxylic acid.

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

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

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

The InChIKey is QLKDGUNFNLGHML-USLOJTSYSA-N. The full InChI is InChI=1S/C34H43FN4O4/c1-22(2)36-32(40)26-10-14-29(15-11-26)39-30-20-23(21-38-18-16-27(17-19-38)34(42)43)6-7-24(30)4-3-5-31(39)37-33(41)25-8-12-28(35)13-9-25/h6-9,12-13,20,22,26-27,29H,3-5,10-11,14-19,21H2,1-2H3,(H,36,40)(H,42,43)/b37-31+.

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

1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 590.74 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 123578630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).