N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide

C39H36F2N4O3 — CID 67752496

About N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide

N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide (PubChem CID 67752496) has the molecular formula C39H36F2N4O3 and a molecular weight of 646.74 g/mol. Its IUPAC name is N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide.

Molecular Properties

• Compound Name: N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
• PubChem CID: 67752496
• Molecular Formula: C39H36F2N4O3
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.28
• IUPAC Name: N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
• SMILES: O=C(C=C1c2ccccc2N(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CCC1(F)F)NC1CN2CCC1CC2
• InChI: InChI=1S/C39H36F2N4O3/c40-39(41)20-23-45(35-13-7-6-12-32(35)33(39)24-36(46)43-34-25-44-21-18-27(34)19-22-44)38(48)28-14-16-29(17-15-28)42-37(47)31-11-5-4-10-30(31)26-8-2-1-3-9-26/h1-17,24,27,34H,18-23,25H2,(H,42,47)(H,43,46)
• InChIKey: QLHLFBHQSCDBMG-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	6.89
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-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide?

The IUPAC name of N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide (CID 67752496) is N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide.

What is the SMILES notation for N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide?

The canonical SMILES for N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide is O=C(C=C1c2ccccc2N(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CCC1(F)F)NC1CN2CCC1CC2.

What is the InChIKey of N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide?

The InChIKey is QLHLFBHQSCDBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F2N4O3/c40-39(41)20-23-45(35-13-7-6-12-32(35)33(39)24-36(46)43-34-25-44-21-18-27(34)19-22-44)38(48)28-14-16-29(17-15-28)42-37(47)31-11-5-4-10-30(31)26-8-2-1-3-9-26/h1-17,24,27,34H,18-23,25H2,(H,42,47)(H,43,46).

What are the key properties of N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide?

N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide has a molecular weight of 646.74 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 67752496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).