7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one

C15H11F4N3O — CID 176689175

IUPAC7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2C1=O
InChIInChI=1S/C15H11F4N3O/c1-22-3-2-8-4-11(12(16)5-10(8)14(22)23)13-20-6-9(7-21-13)15(17,18)19/h4-7H,2-3H2,1H3
InChIKeyOCYICEMBTCYUEK-UHFFFAOYSA-N
MW325.27 g/mol
LogP2.93
Rot. Bonds1

About 7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one

7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 176689175) has the molecular formula C15H11F4N3O and a molecular weight of 325.27 g/mol. Its IUPAC name is 7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID176689175
Molecular FormulaC15H11F4N3O
Molecular Weight325.27 g/mol
Exact Mass325.08
IUPAC Name7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2C1=O
InChIInChI=1S/C15H11F4N3O/c1-22-3-2-8-4-11(12(16)5-10(8)14(22)23)13-20-6-9(7-21-13)15(17,18)19/h4-7H,2-3H2,1H3
InChIKeyOCYICEMBTCYUEK-UHFFFAOYSA-N
XLogP2.93
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118966
(11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 167173502
7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one
CID 169118744
6-amino-7-chloro-2-methyl-3,4-dihydroisoquinolin-1-one
CID 146552750
9-methyl-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 167173762
2-methyl-7-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
CID 171522935
2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
CID 162663239
7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118474
(3-methyl-2H-imidazol-1-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 141203207
6-(aminomethyl)-2-methyl-3,4-dihydroisoquinolin-1-one
CID 129139598
6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 67303496
ethane;2-methyl-3,4-dihydroisoquinolin-1-one
CID 91447303

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one (CID 176689175) is 7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one is CN1CCc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2C1=O.
What is the InChIKey of 7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is OCYICEMBTCYUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O/c1-22-3-2-8-4-11(12(16)5-10(8)14(22)23)13-20-6-9(7-21-13)15(17,18)19/h4-7H,2-3H2,1H3.
What are the key properties of 7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one?
7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 325.27 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 176689175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).