4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one

C27H28F3N3O3 — CID 59877067

About 4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one

4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one (PubChem CID 59877067) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is 4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one.

Molecular Properties

• Compound Name: 4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one
• PubChem CID: 59877067
• Molecular Formula: C27H28F3N3O3
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.21
• IUPAC Name: 4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one
• SMILES: CCC1Cc2ccc(OCCC/N=c3/ccccn3O)cc2CN(Cc2ccc(F)c(F)c2F)C1=O
• InChI: InChI=1S/C27H28F3N3O3/c1-2-18-14-19-7-9-22(36-13-5-11-31-24-6-3-4-12-33(24)35)15-21(19)17-32(27(18)34)16-20-8-10-23(28)26(30)25(20)29/h3-4,6-10,12,15,18,35H,2,5,11,13-14,16-17H2,1H3/b31-24-
• InChIKey: PKZWNNKQTQNNBG-QLTSDVKISA-N
• XLogP: 4.62
• TPSA: 67.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one?

The IUPAC name of 4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one (CID 59877067) is 4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one.

What is the SMILES notation for 4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one?

The canonical SMILES for 4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one is CCC1Cc2ccc(OCCC/N=c3/ccccn3O)cc2CN(Cc2ccc(F)c(F)c2F)C1=O.

What is the InChIKey of 4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one?

The InChIKey is PKZWNNKQTQNNBG-QLTSDVKISA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-2-18-14-19-7-9-22(36-13-5-11-31-24-6-3-4-12-33(24)35)15-21(19)17-32(27(18)34)16-20-8-10-23(28)26(30)25(20)29/h3-4,6-10,12,15,18,35H,2,5,11,13-14,16-17H2,1H3/b31-24-.

What are the key properties of 4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one?

4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one has a molecular weight of 499.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 59877067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).