2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide

C31H30ClFN2O3 — CID 71044286

About 2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide

2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide (PubChem CID 71044286) has the molecular formula C31H30ClFN2O3 and a molecular weight of 533.04 g/mol. Its IUPAC name is 2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide
• PubChem CID: 71044286
• Molecular Formula: C31H30ClFN2O3
• Molecular Weight: 533.04 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide
• SMILES: C/C=C1\CC[C@@]2(CCN(C(=O)c3ccc(NC(=O)c4cc(F)ccc4Cl)c(OC)c3)c3ccccc3C2)C1
• InChI: InChI=1S/C31H30ClFN2O3/c1-3-20-12-13-31(18-20)14-15-35(27-7-5-4-6-22(27)19-31)30(37)21-8-11-26(28(16-21)38-2)34-29(36)24-17-23(33)9-10-25(24)32/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,34,36)/b20-3+/t31-/m1/s1
• InChIKey: CPGGDDCJSRGKGG-DSSWFFTFSA-N
• XLogP: 7.45
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.04
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide?

The IUPAC name of 2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide (CID 71044286) is 2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide is C/C=C1\CC[C@@]2(CCN(C(=O)c3ccc(NC(=O)c4cc(F)ccc4Cl)c(OC)c3)c3ccccc3C2)C1.

What is the InChIKey of 2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide?

The InChIKey is CPGGDDCJSRGKGG-DSSWFFTFSA-N. The full InChI is InChI=1S/C31H30ClFN2O3/c1-3-20-12-13-31(18-20)14-15-35(27-7-5-4-6-22(27)19-31)30(37)21-8-11-26(28(16-21)38-2)34-29(36)24-17-23(33)9-10-25(24)32/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,34,36)/b20-3+/t31-/m1/s1.

What are the key properties of 2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide?

2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide has a molecular weight of 533.04 g/mol, XLogP of 7.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide is sourced from PubChem (CID 71044286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).