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

C17H13F4N3O — CID 169118966

IUPAC7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O
InChIInChI=1S/C17H13F4N3O/c1-2-4-24-5-3-10-6-13(14(18)7-12(10)16(24)25)15-22-8-11(9-23-15)17(19,20)21/h3,5-9H,2,4H2,1H3
InChIKeyNRLPJWYZBPDEJK-UHFFFAOYSA-N
MW351.30 g/mol
LogP4.03
Rot. Bonds3

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

7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169118966) has the molecular formula C17H13F4N3O and a molecular weight of 351.30 g/mol. Its IUPAC name is 7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID169118966
Molecular FormulaC17H13F4N3O
Molecular Weight351.30 g/mol
Exact Mass351.10
IUPAC Name7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O
InChIInChI=1S/C17H13F4N3O/c1-2-4-24-5-3-10-6-13(14(18)7-12(10)16(24)25)15-22-8-11(9-23-15)17(19,20)21/h3,5-9H,2,4H2,1H3
InChIKeyNRLPJWYZBPDEJK-UHFFFAOYSA-N
XLogP4.03
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169118966) is 7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O.
What is the InChIKey of 7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is NRLPJWYZBPDEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O/c1-2-4-24-5-3-10-6-13(14(18)7-12(10)16(24)25)15-22-8-11(9-23-15)17(19,20)21/h3,5-9H,2,4H2,1H3.
What are the key properties of 7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 351.30 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169118966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).