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

C37H28F2N4O3 — CID 67752896

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

N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide (PubChem CID 67752896) has the molecular formula C37H28F2N4O3 and a molecular weight of 614.65 g/mol. Its IUPAC name is N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide.

Molecular Properties

• Compound Name: N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
• PubChem CID: 67752896
• Molecular Formula: C37H28F2N4O3
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.21
• IUPAC Name: N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3C=CC=NC=C3)c3ccccc32)cc1)c1ccccc1-c1ccccc1
• InChI: InChI=1S/C37H28F2N4O3/c38-37(39)19-23-43(33-14-7-6-13-31(33)32(37)25-34(44)42-22-8-20-40-21-24-42)36(46)27-15-17-28(18-16-27)41-35(45)30-12-5-4-11-29(30)26-9-2-1-3-10-26/h1-18,20-22,24-25H,19,23H2,(H,41,45)/b32-25-
• InChIKey: SVMVZRAHGANIRQ-MKCFTUBBSA-N
• XLogP: 7.57
• TPSA: 82.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	7.57
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)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide?

The IUPAC name of N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide (CID 67752896) is N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide.

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

The canonical SMILES for N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide is O=C(Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3C=CC=NC=C3)c3ccccc32)cc1)c1ccccc1-c1ccccc1.

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

The InChIKey is SVMVZRAHGANIRQ-MKCFTUBBSA-N. The full InChI is InChI=1S/C37H28F2N4O3/c38-37(39)19-23-43(33-14-7-6-13-31(33)32(37)25-34(44)42-22-8-20-40-21-24-42)36(46)27-15-17-28(18-16-27)41-35(45)30-12-5-4-11-29(30)26-9-2-1-3-10-26/h1-18,20-22,24-25H,19,23H2,(H,41,45)/b32-25-.

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

N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide has a molecular weight of 614.65 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 67752896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).