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

C29H25ClFN3O4 — CID 11466764

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

(4R)-1-[2-amino-4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid (PubChem CID 11466764) has the molecular formula C29H25ClFN3O4 and a molecular weight of 533.99 g/mol. Its IUPAC name is (4R)-1-[2-amino-4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-1-[2-amino-4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid
• PubChem CID: 11466764
• Molecular Formula: C29H25ClFN3O4
• Molecular Weight: 533.99 g/mol
• Exact Mass: 533.15
• IUPAC Name: (4R)-1-[2-amino-4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid
• SMILES: Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccc1C(=O)N1CC[C@]2(C=C(C(=O)O)CC2)Cc2ccccc21
• InChI: InChI=1S/C29H25ClFN3O4/c30-23-8-5-19(31)13-22(23)26(35)33-20-6-7-21(24(32)14-20)27(36)34-12-11-29(10-9-18(16-29)28(37)38)15-17-3-1-2-4-25(17)34/h1-8,13-14,16H,9-12,15,32H2,(H,33,35)(H,37,38)/t29-/m0/s1
• InChIKey: SHRLWHLXPBGEOJ-LJAQVGFWSA-N
• XLogP: 5.70
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.99
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-1-[2-amino-4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid (CID 11466764) is (4R)-1-[2-amino-4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid.

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

The canonical SMILES for (4R)-1-[2-amino-4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid is Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccc1C(=O)N1CC[C@]2(C=C(C(=O)O)CC2)Cc2ccccc21.

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

The InChIKey is SHRLWHLXPBGEOJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H25ClFN3O4/c30-23-8-5-19(31)13-22(23)26(35)33-20-6-7-21(24(32)14-20)27(36)34-12-11-29(10-9-18(16-29)28(37)38)15-17-3-1-2-4-25(17)34/h1-8,13-14,16H,9-12,15,32H2,(H,33,35)(H,37,38)/t29-/m0/s1.

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

(4R)-1-[2-amino-4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid has a molecular weight of 533.99 g/mol, XLogP of 5.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[2-amino-4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic acid is sourced from PubChem (CID 11466764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).