N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2,5-dimethylpyrrol-1-yl)benzamide

C39H41F2N5O3 — CID 67752653

About N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2,5-dimethylpyrrol-1-yl)benzamide

N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 67752653) has the molecular formula C39H41F2N5O3 and a molecular weight of 665.79 g/mol. Its IUPAC name is N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2,5-dimethylpyrrol-1-yl)benzamide
• PubChem CID: 67752653
• Molecular Formula: C39H41F2N5O3
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.32
• IUPAC Name: N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2,5-dimethylpyrrol-1-yl)benzamide
• SMILES: Cc1ccc(C)n1-c1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)N3CCC(N(C)C)CC3)c3ccccc32)cc1
• InChI: InChI=1S/C39H41F2N5O3/c1-26-13-14-27(2)46(26)35-12-8-6-10-32(35)37(48)42-29-17-15-28(16-18-29)38(49)45-24-21-39(40,41)33(31-9-5-7-11-34(31)45)25-36(47)44-22-19-30(20-23-44)43(3)4/h5-18,25,30H,19-24H2,1-4H3,(H,42,48)
• InChIKey: JVHPWLBUXIUJMO-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 77.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2,5-dimethylpyrrol-1-yl)benzamide (CID 67752653) is N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2,5-dimethylpyrrol-1-yl)benzamide.

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

The canonical SMILES for N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)N3CCC(N(C)C)CC3)c3ccccc32)cc1.

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

The InChIKey is JVHPWLBUXIUJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F2N5O3/c1-26-13-14-27(2)46(26)35-12-8-6-10-32(35)37(48)42-29-17-15-28(16-18-29)38(49)45-24-21-39(40,41)33(31-9-5-7-11-34(31)45)25-36(47)44-22-19-30(20-23-44)43(3)4/h5-18,25,30H,19-24H2,1-4H3,(H,42,48).

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

N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 665.79 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 67752653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).