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

C23H26F3N3O5 — CID 22632161

IUPAC2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCc1ccn(O)/c(=N\CCCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)C(CC(=O)O)C3)c1
InChIInChI=1S/C23H26F3N3O5/c1-15-5-7-29(33)20(9-15)27-6-2-8-34-19-4-3-16-10-17(12-21(30)31)22(32)28(13-18(16)11-19)14-23(24,25)26/h3-5,7,9,11,17,33H,2,6,8,10,12-14H2,1H3,(H,30,31)/b27-20-
InChIKeyJQDICBKXFABWKZ-OOAXWGSJSA-N
MW481.47 g/mol
LogP2.94
Rot. Bonds8

About 2-[8-[3-[(1-hydroxy-4-methyl-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-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 22632161) has the molecular formula C23H26F3N3O5 and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-[8-[3-[(1-hydroxy-4-methyl-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-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID22632161
Molecular FormulaC23H26F3N3O5
Molecular Weight481.47 g/mol
Exact Mass481.18
IUPAC Name2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCc1ccn(O)/c(=N\CCCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)C(CC(=O)O)C3)c1
InChIInChI=1S/C23H26F3N3O5/c1-15-5-7-29(33)20(9-15)27-6-2-8-34-19-4-3-16-10-17(12-21(30)31)22(32)28(13-18(16)11-19)14-23(24,25)26/h3-5,7,9,11,17,33H,2,6,8,10,12-14H2,1H3,(H,30,31)/b27-20-
InChIKeyJQDICBKXFABWKZ-OOAXWGSJSA-N
XLogP2.94
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 52.94
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'}

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

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Related Compounds

CID 10576726
CID 10576726
CID 11420253
CID 11420253
CID 18518362
CID 18518362
CID 22632145
CID 22632145
CID 22632154
CID 22632154
CID 22632158
CID 22632158
CID 22632188
CID 22632188
CID 22632236
CID 22632236
CID 22632251
CID 22632251
CID 53752672
CID 53752672
CID 53906064
CID 53906064
CID 53917431
CID 53917431

Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-[(1-hydroxy-4-methyl-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-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 22632161) is 2-[8-[3-[(1-hydroxy-4-methyl-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-4-methyl-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-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is Cc1ccn(O)/c(=N\CCCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)C(CC(=O)O)C3)c1.
What is the InChIKey of 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is JQDICBKXFABWKZ-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H26F3N3O5/c1-15-5-7-29(33)20(9-15)27-6-2-8-34-19-4-3-16-10-17(12-21(30)31)22(32)28(13-18(16)11-19)14-23(24,25)26/h3-5,7,9,11,17,33H,2,6,8,10,12-14H2,1H3,(H,30,31)/b27-20-.
What are the key properties of 2-[8-[3-[(1-hydroxy-4-methyl-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-4-methyl-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 481.47 g/mol, XLogP of 2.94, 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-4-methyl-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 22632161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).