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

C28H28F3N3O5 — CID 22632236

IUPAC2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(OCCC/N=c3\ccccn3O)cc2CN(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C28H28F3N3O5/c29-28(30,31)23-8-5-19(6-9-23)17-33-18-22-15-24(10-7-20(22)14-21(27(33)37)16-26(35)36)39-13-3-11-32-25-4-1-2-12-34(25)38/h1-2,4-10,12,15,21,38H,3,11,13-14,16-18H2,(H,35,36)/b32-25+
InChIKeyXFRKFTFXHVYMON-WGPBWIAQSA-N
MW543.54 g/mol
LogP4.29
Rot. Bonds9

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

2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 22632236) has the molecular formula C28H28F3N3O5 and a molecular weight of 543.54 g/mol. Its IUPAC name is 2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID22632236
Molecular FormulaC28H28F3N3O5
Molecular Weight543.54 g/mol
Exact Mass543.20
IUPAC Name2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(OCCC/N=c3\ccccn3O)cc2CN(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C28H28F3N3O5/c29-28(30,31)23-8-5-19(6-9-23)17-33-18-22-15-24(10-7-20(22)14-21(27(33)37)16-26(35)36)39-13-3-11-32-25-4-1-2-12-34(25)38/h1-2,4-10,12,15,21,38H,3,11,13-14,16-18H2,(H,35,36)/b32-25+
InChIKeyXFRKFTFXHVYMON-WGPBWIAQSA-N
XLogP4.29
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 22632236) is 2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is O=C(O)CC1Cc2ccc(OCCC/N=c3\ccccn3O)cc2CN(Cc2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is XFRKFTFXHVYMON-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H28F3N3O5/c29-28(30,31)23-8-5-19(6-9-23)17-33-18-22-15-24(10-7-20(22)14-21(27(33)37)16-26(35)36)39-13-3-11-32-25-4-1-2-12-34(25)38/h1-2,4-10,12,15,21,38H,3,11,13-14,16-18H2,(H,35,36)/b32-25+.
What are the key properties of 2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 543.54 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 22632236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).