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

C31H29ClFN3O4 — CID 69174914

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

N-[4-[(4R)-3'-(2-amino-2-oxoethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-2-chloro-5-fluorobenzamide (PubChem CID 69174914) has the molecular formula C31H29ClFN3O4 and a molecular weight of 562.04 g/mol. Its IUPAC name is N-[4-[(4R)-3'-(2-amino-2-oxoethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-2-chloro-5-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[(4R)-3'-(2-amino-2-oxoethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-2-chloro-5-fluorobenzamide
• PubChem CID: 69174914
• Molecular Formula: C31H29ClFN3O4
• Molecular Weight: 562.04 g/mol
• Exact Mass: 561.18
• IUPAC Name: N-[4-[(4R)-3'-(2-amino-2-oxoethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-2-chloro-5-fluorobenzamide
• SMILES: COc1cc(C(=O)N2CC[C@@]3(CCC(=CC(N)=O)C3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
• InChI: InChI=1S/C31H29ClFN3O4/c1-40-27-15-20(6-9-25(27)35-29(38)23-16-22(33)7-8-24(23)32)30(39)36-13-12-31(11-10-19(17-31)14-28(34)37)18-21-4-2-3-5-26(21)36/h2-9,14-16H,10-13,17-18H2,1H3,(H2,34,37)(H,35,38)/t31-/m1/s1
• InChIKey: IHUAHMMEJQCZHA-WJOKGBTCSA-N
• XLogP: 5.91
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.04
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4R)-3'-(2-amino-2-oxoethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-2-chloro-5-fluorobenzamide (CID 69174914) is N-[4-[(4R)-3'-(2-amino-2-oxoethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-2-chloro-5-fluorobenzamide.

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

The canonical SMILES for N-[4-[(4R)-3'-(2-amino-2-oxoethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-2-chloro-5-fluorobenzamide is COc1cc(C(=O)N2CC[C@@]3(CCC(=CC(N)=O)C3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl.

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

The InChIKey is IHUAHMMEJQCZHA-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H29ClFN3O4/c1-40-27-15-20(6-9-25(27)35-29(38)23-16-22(33)7-8-24(23)32)30(39)36-13-12-31(11-10-19(17-31)14-28(34)37)18-21-4-2-3-5-26(21)36/h2-9,14-16H,10-13,17-18H2,1H3,(H2,34,37)(H,35,38)/t31-/m1/s1.

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

N-[4-[(4R)-3'-(2-amino-2-oxoethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-2-chloro-5-fluorobenzamide has a molecular weight of 562.04 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R)-3'-(2-amino-2-oxoethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-2-chloro-5-fluorobenzamide is sourced from PubChem (CID 69174914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).