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

C20H18F3NO4 — CID 22632121

IUPAC2-[8-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(O)cc2CN(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H18F3NO4/c21-20(22,23)16-4-1-12(2-5-16)10-24-11-15-8-17(25)6-3-13(15)7-14(19(24)28)9-18(26)27/h1-6,8,14,25H,7,9-11H2,(H,26,27)
InChIKeyPDBQWJIXQOWHGS-UHFFFAOYSA-N
MW393.36 g/mol
LogP3.59
Rot. Bonds4

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

2-[8-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 22632121) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is 2-[8-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID22632121
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name2-[8-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(O)cc2CN(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H18F3NO4/c21-20(22,23)16-4-1-12(2-5-16)10-24-11-15-8-17(25)6-3-13(15)7-14(19(24)28)9-18(26)27/h1-6,8,14,25H,7,9-11H2,(H,26,27)
InChIKeyPDBQWJIXQOWHGS-UHFFFAOYSA-N
XLogP3.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[8-[3-[3,3-dimethylbutanoyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 22632193
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
2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid
CID 67259148
(4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one
CID 59912193
2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 22632258
2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
CID 59732056
2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432644
2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 23297694
2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 58986283
2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid
CID 10738537
2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432665
3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]-2,5-dihydropyridin-6-one
CID 132544269

Frequently Asked Questions

What is the IUPAC name of 2-[8-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[8-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 22632121) is 2-[8-hydroxy-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-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[8-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is O=C(O)CC1Cc2ccc(O)cc2CN(Cc2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[8-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is PDBQWJIXQOWHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c21-20(22,23)16-4-1-12(2-5-16)10-24-11-15-8-17(25)6-3-13(15)7-14(19(24)28)9-18(26)27/h1-6,8,14,25H,7,9-11H2,(H,26,27).
What are the key properties of 2-[8-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[8-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 393.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 22632121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).