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

C22H24F3N3O5 — CID 22632145

IUPAC2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(OCCC/N=c3/ccccn3O)cc2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C22H24F3N3O5/c23-22(24,25)14-27-13-17-11-18(6-5-15(17)10-16(21(27)31)12-20(29)30)33-9-3-7-26-19-4-1-2-8-28(19)32/h1-2,4-6,8,11,16,32H,3,7,9-10,12-14H2,(H,29,30)/b26-19-
InChIKeyZHVOOILXKWOIBO-XHPQRKPJSA-N
MW467.44 g/mol
LogP2.63
Rot. Bonds8

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

2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 22632145) has the molecular formula C22H24F3N3O5 and a molecular weight of 467.44 g/mol. Its IUPAC name is 2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID22632145
Molecular FormulaC22H24F3N3O5
Molecular Weight467.44 g/mol
Exact Mass467.17
IUPAC Name2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(OCCC/N=c3/ccccn3O)cc2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C22H24F3N3O5/c23-22(24,25)14-27-13-17-11-18(6-5-15(17)10-16(21(27)31)12-20(29)30)33-9-3-7-26-19-4-1-2-8-28(19)32/h1-2,4-6,8,11,16,32H,3,7,9-10,12-14H2,(H,29,30)/b26-19-
InChIKeyZHVOOILXKWOIBO-XHPQRKPJSA-N
XLogP2.63
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.63
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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 22632145) is 2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is O=C(O)CC1Cc2ccc(OCCC/N=c3/ccccn3O)cc2CN(CC(F)(F)F)C1=O.
What is the InChIKey of 2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is ZHVOOILXKWOIBO-XHPQRKPJSA-N. The full InChI is InChI=1S/C22H24F3N3O5/c23-22(24,25)14-27-13-17-11-18(6-5-15(17)10-16(21(27)31)12-20(29)30)33-9-3-7-26-19-4-1-2-8-28(19)32/h1-2,4-6,8,11,16,32H,3,7,9-10,12-14H2,(H,29,30)/b26-19-.
What are the key properties of 2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 467.44 g/mol, XLogP of 2.63, 8 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-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 22632145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).