methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate

C30H32F3N3O5 — CID 59886960

About methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate

methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (PubChem CID 59886960) has the molecular formula C30H32F3N3O5 and a molecular weight of 571.60 g/mol. Its IUPAC name is methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
• PubChem CID: 59886960
• Molecular Formula: C30H32F3N3O5
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.23
• IUPAC Name: methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
• SMILES: COC(=O)C[C@@H]1Cc2ccc(OCCC/N=c3/cc(C)ccn3O)cc2CN(Cc2ccc(C(F)(F)F)cc2)C1=O
• InChI: InChI=1S/C30H32F3N3O5/c1-20-10-12-36(39)27(14-20)34-11-3-13-41-26-9-6-22-15-23(17-28(37)40-2)29(38)35(19-24(22)16-26)18-21-4-7-25(8-5-21)30(31,32)33/h4-10,12,14,16,23,39H,3,11,13,15,17-19H2,1-2H3/b34-27-/t23-/m0/s1
• InChIKey: HFQCCNFFUFQEND-RBNJMVSSSA-N
• XLogP: 4.69
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?

The IUPAC name of methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (CID 59886960) is methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate.

What is the SMILES notation for methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?

The canonical SMILES for methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate is COC(=O)C[C@@H]1Cc2ccc(OCCC/N=c3/cc(C)ccn3O)cc2CN(Cc2ccc(C(F)(F)F)cc2)C1=O.

What is the InChIKey of methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?

The InChIKey is HFQCCNFFUFQEND-RBNJMVSSSA-N. The full InChI is InChI=1S/C30H32F3N3O5/c1-20-10-12-36(39)27(14-20)34-11-3-13-41-26-9-6-22-15-23(17-28(37)40-2)29(38)35(19-24(22)16-26)18-21-4-7-25(8-5-21)30(31,32)33/h4-10,12,14,16,23,39H,3,11,13,15,17-19H2,1-2H3/b34-27-/t23-/m0/s1.

What are the key properties of methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?

methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate has a molecular weight of 571.60 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate is sourced from PubChem (CID 59886960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).