3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one

C11H8F3NO — CID 156594793

IUPAC3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one
SMILESCC1=NC(=O)C2=CC(C(F)(F)F)C=CC2=C1
InChIInChI=1S/C11H8F3NO/c1-6-4-7-2-3-8(11(12,13)14)5-9(7)10(16)15-6/h2-5,8H,1H3
InChIKeyNPPPRZZMJSMLIK-UHFFFAOYSA-N
MW227.18 g/mol
LogP2.59
Rot. Bonds

About 3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one

3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one (PubChem CID 156594793) has the molecular formula C11H8F3NO and a molecular weight of 227.18 g/mol. Its IUPAC name is 3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one.

Molecular Properties

Compound Name3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one
PubChem CID156594793
Molecular FormulaC11H8F3NO
Molecular Weight227.18 g/mol
Exact Mass227.06
IUPAC Name3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one
SMILESCC1=NC(=O)C2=CC(C(F)(F)F)C=CC2=C1
InChIInChI=1S/C11H8F3NO/c1-6-4-7-2-3-8(11(12,13)14)5-9(7)10(16)15-6/h2-5,8H,1H3
InChIKeyNPPPRZZMJSMLIK-UHFFFAOYSA-N
XLogP2.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one 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

3-Ethyl-6-(trifluoromethyl)-1-benzazepin-2-one
CID 21572534
3-(Trifluoromethyl)-1-benzazepin-2-one
CID 21645863
3-Methyl-6-(trifluoromethyl)-1-benzazepin-2-one
CID 140350137
3-Prop-2-enyl-6-(trifluoromethyl)-1-benzazepin-2-one
CID 140350138
3-Methyl-7-(trifluoromethyl)-1-benzazepin-2-one
CID 140350139
3-Prop-2-enyl-7-(trifluoromethyl)-1-benzazepin-2-one
CID 153881846
4,5-Difluoro-3-methylidenequinolin-2-one
CID 174791263
6-fluoro-6H-quinolin-2-one
CID 71303965
3-fluoro-4-methylquinolin-2(3H)-one
CID 71650944
5,8-difluoro-4aH-quinolin-2-one
CID 73415018
6-(trifluoromethyl)-4aH-quinolin-2-one
CID 74635635
7-(trifluoromethyl)-4aH-quinolin-2-one
CID 74635636

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one?
The IUPAC name of 3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one (CID 156594793) is 3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one.
What is the SMILES notation for 3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one?
The canonical SMILES for 3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one is CC1=NC(=O)C2=CC(C(F)(F)F)C=CC2=C1.
What is the InChIKey of 3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one?
The InChIKey is NPPPRZZMJSMLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c1-6-4-7-2-3-8(11(12,13)14)5-9(7)10(16)15-6/h2-5,8H,1H3.
What are the key properties of 3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one?
3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one has a molecular weight of 227.18 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one is sourced from PubChem (CID 156594793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).