1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide

C37H37FN4O3 — CID 58879827

About 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide

1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide (PubChem CID 58879827) has the molecular formula C37H37FN4O3 and a molecular weight of 604.73 g/mol. Its IUPAC name is 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide
• PubChem CID: 58879827
• Molecular Formula: C37H37FN4O3
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.28
• IUPAC Name: 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide
• SMILES: Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCCn4cccc4)CC3)Cc3ccccc32)cc1
• InChI: InChI=1S/C37H37FN4O3/c1-26-9-12-30(38)23-32(26)35(44)40-31-13-10-27(11-14-31)36(45)42-22-17-37(24-28-7-2-3-8-33(28)42)16-15-29(25-37)34(43)39-18-6-21-41-19-4-5-20-41/h2-5,7-14,19-20,23,25H,6,15-18,21-22,24H2,1H3,(H,39,43)(H,40,44)
• InChIKey: CFICLGJXNZUHAW-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	6.69
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 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide?

The IUPAC name of 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide (CID 58879827) is 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide.

What is the SMILES notation for 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide?

The canonical SMILES for 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide is Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCCn4cccc4)CC3)Cc3ccccc32)cc1.

What is the InChIKey of 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide?

The InChIKey is CFICLGJXNZUHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN4O3/c1-26-9-12-30(38)23-32(26)35(44)40-31-13-10-27(11-14-31)36(45)42-22-17-37(24-28-7-2-3-8-33(28)42)16-15-29(25-37)34(43)39-18-6-21-41-19-4-5-20-41/h2-5,7-14,19-20,23,25H,6,15-18,21-22,24H2,1H3,(H,39,43)(H,40,44).

What are the key properties of 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide?

1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide has a molecular weight of 604.73 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide is sourced from PubChem (CID 58879827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).