7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one

C14H7F4N3O — CID 169118744

IUPAC7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc12
InChIInChI=1S/C14H7F4N3O/c15-11-4-9-7(1-2-19-13(9)22)3-10(11)12-20-5-8(6-21-12)14(16,17)18/h1-6H,(H,19,22)
InChIKeyZZBWKRWLDXMXOJ-UHFFFAOYSA-N
MW309.22 g/mol
LogP3.14
Rot. Bonds1

About 7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one

7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one (PubChem CID 169118744) has the molecular formula C14H7F4N3O and a molecular weight of 309.22 g/mol. Its IUPAC name is 7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one
PubChem CID169118744
Molecular FormulaC14H7F4N3O
Molecular Weight309.22 g/mol
Exact Mass309.05
IUPAC Name7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc12
InChIInChI=1S/C14H7F4N3O/c15-11-4-9-7(1-2-19-13(9)22)3-10(11)12-20-5-8(6-21-12)14(16,17)18/h1-6H,(H,19,22)
InChIKeyZZBWKRWLDXMXOJ-UHFFFAOYSA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one?
The IUPAC name of 7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one (CID 169118744) is 7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc12.
What is the InChIKey of 7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one?
The InChIKey is ZZBWKRWLDXMXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F4N3O/c15-11-4-9-7(1-2-19-13(9)22)3-10(11)12-20-5-8(6-21-12)14(16,17)18/h1-6H,(H,19,22).
What are the key properties of 7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one?
7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one has a molecular weight of 309.22 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 169118744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).