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

C31H28ClFN2O5 — CID 11238362

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

(4R)-1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-ethoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid (PubChem CID 11238362) has the molecular formula C31H28ClFN2O5 and a molecular weight of 563.03 g/mol. Its IUPAC name is (4R)-1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-ethoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-ethoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid
• PubChem CID: 11238362
• Molecular Formula: C31H28ClFN2O5
• Molecular Weight: 563.03 g/mol
• Exact Mass: 562.17
• IUPAC Name: (4R)-1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-ethoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid
• SMILES: CCOc1cc(C(=O)N2CC[C@]3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
• InChI: InChI=1S/C31H28ClFN2O5/c1-2-40-27-15-19(7-10-25(27)34-28(36)23-16-22(33)8-9-24(23)32)29(37)35-14-13-31(12-11-21(18-31)30(38)39)17-20-5-3-4-6-26(20)35/h3-10,15-16,18H,2,11-14,17H2,1H3,(H,34,36)(H,38,39)/t31-/m0/s1
• InChIKey: KMQVBYNPAWHQQD-HKBQPEDESA-N
• XLogP: 6.51
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.03
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4R)-1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-ethoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid (CID 11238362) is (4R)-1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-ethoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid.

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

The canonical SMILES for (4R)-1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-ethoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid is CCOc1cc(C(=O)N2CC[C@]3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl.

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

The InChIKey is KMQVBYNPAWHQQD-HKBQPEDESA-N. The full InChI is InChI=1S/C31H28ClFN2O5/c1-2-40-27-15-19(7-10-25(27)34-28(36)23-16-22(33)8-9-24(23)32)29(37)35-14-13-31(12-11-21(18-31)30(38)39)17-20-5-3-4-6-26(20)35/h3-10,15-16,18H,2,11-14,17H2,1H3,(H,34,36)(H,38,39)/t31-/m0/s1.

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

(4R)-1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-ethoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid has a molecular weight of 563.03 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-ethoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid is sourced from PubChem (CID 11238362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).