7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione

C21H20F3NO3 — CID 152809621

IUPAC7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione
SMILESCC(C)CN1C=C2C(=O)C(C)(O)C(=O)C=C2C=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO3/c1-12(2)10-25-11-16-14(9-18(26)20(3,28)19(16)27)8-17(25)13-4-6-15(7-5-13)21(22,23)24/h4-9,11-12,28H,10H2,1-3H3
InChIKeySQJKRUVDVYEUGK-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.73
Rot. Bonds3

About 7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione

7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione (PubChem CID 152809621) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione.

Molecular Properties

Compound Name7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione
PubChem CID152809621
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione
SMILESCC(C)CN1C=C2C(=O)C(C)(O)C(=O)C=C2C=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO3/c1-12(2)10-25-11-16-14(9-18(26)20(3,28)19(16)27)8-17(25)13-4-6-15(7-5-13)21(22,23)24/h4-9,11-12,28H,10H2,1-3H3
InChIKeySQJKRUVDVYEUGK-UHFFFAOYSA-N
XLogP3.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione 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

7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione
CID 148911906
5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione
CID 162608742
2-methyl-1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3348125
7-hydroxy-7-methyl-3-[[2-methyl-6-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]methyl]isochromene-6,8-dione
CID 162608741
2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione
CID 118119510
(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-ol
CID 67342546
3-methyl-1-[2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid
CID 122046240
4-(aminomethyl)-5-(2-hydroxyethyl)-2-(2-methylpropyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-one;hydrochloride
CID 162332338
4-(hydroxymethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 115063945
1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile
CID 82208762
N-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134798652
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004721

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione?
The IUPAC name of 7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione (CID 152809621) is 7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione.
What is the SMILES notation for 7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione?
The canonical SMILES for 7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione is CC(C)CN1C=C2C(=O)C(C)(O)C(=O)C=C2C=C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione?
The InChIKey is SQJKRUVDVYEUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-12(2)10-25-11-16-14(9-18(26)20(3,28)19(16)27)8-17(25)13-4-6-15(7-5-13)21(22,23)24/h4-9,11-12,28H,10H2,1-3H3.
What are the key properties of 7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione?
7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione has a molecular weight of 391.39 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione is sourced from PubChem (CID 152809621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).