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

C38H36F2N4O3 — CID 67753172

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

N-[4-[(5Z)-4,4-difluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(3-methylphenyl)benzamide (PubChem CID 67753172) has the molecular formula C38H36F2N4O3 and a molecular weight of 634.73 g/mol. Its IUPAC name is N-[4-[(5Z)-4,4-difluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(3-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[(5Z)-4,4-difluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(3-methylphenyl)benzamide
• PubChem CID: 67753172
• Molecular Formula: C38H36F2N4O3
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.28
• IUPAC Name: N-[4-[(5Z)-4,4-difluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(3-methylphenyl)benzamide
• SMILES: Cc1cccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)N4CCN(C)CC4)c4ccccc43)cc2)c1
• InChI: InChI=1S/C38H36F2N4O3/c1-26-8-7-9-28(24-26)30-10-3-4-11-31(30)36(46)41-29-16-14-27(15-17-29)37(47)44-19-18-38(39,40)33(32-12-5-6-13-34(32)44)25-35(45)43-22-20-42(2)21-23-43/h3-17,24-25H,18-23H2,1-2H3,(H,41,46)/b33-25-
• InChIKey: NNPDUUJZOBIFNJ-IVQJCJPDSA-N
• XLogP: 6.76
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
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-[(5Z)-4,4-difluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(3-methylphenyl)benzamide?

The IUPAC name of N-[4-[(5Z)-4,4-difluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(3-methylphenyl)benzamide (CID 67753172) is N-[4-[(5Z)-4,4-difluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(3-methylphenyl)benzamide.

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

The canonical SMILES for N-[4-[(5Z)-4,4-difluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(3-methylphenyl)benzamide is Cc1cccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)N4CCN(C)CC4)c4ccccc43)cc2)c1.

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

The InChIKey is NNPDUUJZOBIFNJ-IVQJCJPDSA-N. The full InChI is InChI=1S/C38H36F2N4O3/c1-26-8-7-9-28(24-26)30-10-3-4-11-31(30)36(46)41-29-16-14-27(15-17-29)37(47)44-19-18-38(39,40)33(32-12-5-6-13-34(32)44)25-35(45)43-22-20-42(2)21-23-43/h3-17,24-25H,18-23H2,1-2H3,(H,41,46)/b33-25-.

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

N-[4-[(5Z)-4,4-difluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(3-methylphenyl)benzamide has a molecular weight of 634.73 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5Z)-4,4-difluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(3-methylphenyl)benzamide is sourced from PubChem (CID 67753172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).