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

C28H28F3N3O5 — CID 57132697

IUPACmethyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2ccc(OCCC/N=c3/ccccn3O)cc2CN(Cc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C28H28F3N3O5/c1-38-25(35)15-20-13-18-6-8-22(39-12-4-10-32-24-5-2-3-11-34(24)37)14-21(18)17-33(28(20)36)16-19-7-9-23(29)27(31)26(19)30/h2-3,5-9,11,14,20,37H,4,10,12-13,15-17H2,1H3/b32-24-/t20-/m0/s1
InChIKeyPSRHEAJAQABPFX-UFTFNGJQSA-N
MW543.54 g/mol
LogP3.78
Rot. Bonds9

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

methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (PubChem CID 57132697) has the molecular formula C28H28F3N3O5 and a molecular weight of 543.54 g/mol. Its IUPAC name is methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
PubChem CID57132697
Molecular FormulaC28H28F3N3O5
Molecular Weight543.54 g/mol
Exact Mass543.20
IUPAC Namemethyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2ccc(OCCC/N=c3/ccccn3O)cc2CN(Cc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C28H28F3N3O5/c1-38-25(35)15-20-13-18-6-8-22(39-12-4-10-32-24-5-2-3-11-34(24)37)14-21(18)17-33(28(20)36)16-19-7-9-23(29)27(31)26(19)30/h2-3,5-9,11,14,20,37H,4,10,12-13,15-17H2,1H3/b32-24-/t20-/m0/s1
InChIKeyPSRHEAJAQABPFX-UFTFNGJQSA-N
XLogP3.78
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
The IUPAC name of methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (CID 57132697) is methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate is COC(=O)C[C@@H]1Cc2ccc(OCCC/N=c3/ccccn3O)cc2CN(Cc2ccc(F)c(F)c2F)C1=O.
What is the InChIKey of methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
The InChIKey is PSRHEAJAQABPFX-UFTFNGJQSA-N. The full InChI is InChI=1S/C28H28F3N3O5/c1-38-25(35)15-20-13-18-6-8-22(39-12-4-10-32-24-5-2-3-11-34(24)37)14-21(18)17-33(28(20)36)16-19-7-9-23(29)27(31)26(19)30/h2-3,5-9,11,14,20,37H,4,10,12-13,15-17H2,1H3/b32-24-/t20-/m0/s1.
What are the key properties of methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate has a molecular weight of 543.54 g/mol, XLogP of 3.78, 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-2-pyridinylidene)amino]propoxy]-3-oxo-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate is sourced from PubChem (CID 57132697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).