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

C34H36F2N4O4 — CID 67752872

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

N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-methoxybenzamide (PubChem CID 67752872) has the molecular formula C34H36F2N4O4 and a molecular weight of 602.68 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-methoxybenzamide.

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-methoxybenzamide
• PubChem CID: 67752872
• Molecular Formula: C34H36F2N4O4
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.27
• 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-methoxybenzamide
• SMILES: COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)N3CCC(N(C)C)CC3)c3ccccc32)cc1
• InChI: InChI=1S/C34H36F2N4O4/c1-38(2)25-16-19-39(20-17-25)31(41)22-28-26-8-4-6-10-29(26)40(21-18-34(28,35)36)33(43)23-12-14-24(15-13-23)37-32(42)27-9-5-7-11-30(27)44-3/h4-15,22,25H,16-21H2,1-3H3,(H,37,42)
• InChIKey: NCMRXCWIFABVGK-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
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-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-methoxybenzamide?

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-methoxybenzamide (CID 67752872) is N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-methoxybenzamide.

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-methoxybenzamide?

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-methoxybenzamide is COc1ccccc1C(=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-methoxybenzamide?

The InChIKey is NCMRXCWIFABVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N4O4/c1-38(2)25-16-19-39(20-17-25)31(41)22-28-26-8-4-6-10-29(26)40(21-18-34(28,35)36)33(43)23-12-14-24(15-13-23)37-32(42)27-9-5-7-11-30(27)44-3/h4-15,22,25H,16-21H2,1-3H3,(H,37,42).

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-methoxybenzamide?

N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-methoxybenzamide has a molecular weight of 602.68 g/mol, XLogP of 5.57, 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-methoxybenzamide is sourced from PubChem (CID 67752872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).