N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide

C31H27F2N5O3 — CID 11272890

About N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide

N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide (PubChem CID 11272890) has the molecular formula C31H27F2N5O3 and a molecular weight of 555.59 g/mol. Its IUPAC name is N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide
• PubChem CID: 11272890
• Molecular Formula: C31H27F2N5O3
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.21
• IUPAC Name: N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide
• SMILES: CCc1nccn1-c1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(N)=O)c3ccccc32)cc1
• InChI: InChI=1S/C31H27F2N5O3/c1-2-28-35-16-18-37(28)26-10-6-4-8-23(26)29(40)36-21-13-11-20(12-14-21)30(41)38-17-15-31(32,33)24(19-27(34)39)22-7-3-5-9-25(22)38/h3-14,16,18-19H,2,15,17H2,1H3,(H2,34,39)(H,36,40)/b24-19-
• InChIKey: QDHCCAJKEGFZFC-CLCOLTQESA-N
• XLogP: 5.24
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide?

The IUPAC name of N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide (CID 11272890) is N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide.

What is the SMILES notation for N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide?

The canonical SMILES for N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide is CCc1nccn1-c1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(N)=O)c3ccccc32)cc1.

What is the InChIKey of N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide?

The InChIKey is QDHCCAJKEGFZFC-CLCOLTQESA-N. The full InChI is InChI=1S/C31H27F2N5O3/c1-2-28-35-16-18-37(28)26-10-6-4-8-23(26)29(40)36-21-13-11-20(12-14-21)30(41)38-17-15-31(32,33)24(19-27(34)39)22-7-3-5-9-25(22)38/h3-14,16,18-19H,2,15,17H2,1H3,(H2,34,39)(H,36,40)/b24-19-.

What are the key properties of N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide?

N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide has a molecular weight of 555.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5Z)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide is sourced from PubChem (CID 11272890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).