1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid

C30H26ClFN2O5 — CID 11261339

About 1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid

1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid (PubChem CID 11261339) has the molecular formula C30H26ClFN2O5 and a molecular weight of 549.00 g/mol. Its IUPAC name is 1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid
• PubChem CID: 11261339
• Molecular Formula: C30H26ClFN2O5
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.15
• IUPAC Name: 1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid
• SMILES: COc1cc(C(=O)N2CCC3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
• InChI: InChI=1S/C30H26ClFN2O5/c1-39-26-14-18(6-9-24(26)33-27(35)22-15-21(32)7-8-23(22)31)28(36)34-13-12-30(11-10-20(17-30)29(37)38)16-19-4-2-3-5-25(19)34/h2-9,14-15,17H,10-13,16H2,1H3,(H,33,35)(H,37,38)
• InChIKey: ZHFPIMSXEZPRLC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid?

The IUPAC name of 1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid (CID 11261339) is 1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid.

What is the SMILES notation for 1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid?

The canonical SMILES for 1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid is COc1cc(C(=O)N2CCC3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl.

What is the InChIKey of 1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid?

The InChIKey is ZHFPIMSXEZPRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN2O5/c1-39-26-14-18(6-9-24(26)33-27(35)22-15-21(32)7-8-23(22)31)28(36)34-13-12-30(11-10-20(17-30)29(37)38)16-19-4-2-3-5-25(19)34/h2-9,14-15,17H,10-13,16H2,1H3,(H,33,35)(H,37,38).

What are the key properties of 1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid?

1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid has a molecular weight of 549.00 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid is sourced from PubChem (CID 11261339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).