8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one

C18H16FNO2 — CID 73058040

IUPAC8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
SMILESCC(C)(O)c1ccc(-c2cc3cccc(F)c3c(=O)[nH]2)cc1
InChIInChI=1S/C18H16FNO2/c1-18(2,22)13-8-6-11(7-9-13)15-10-12-4-3-5-14(19)16(12)17(21)20-15/h3-10,22H,1-2H3,(H,20,21)
InChIKeyPMLNKNJJVGZMHI-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.56
Rot. Bonds2

About 8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one

8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one (PubChem CID 73058040) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
PubChem CID73058040
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
SMILESCC(C)(O)c1ccc(-c2cc3cccc(F)c3c(=O)[nH]2)cc1
InChIInChI=1S/C18H16FNO2/c1-18(2,22)13-8-6-11(7-9-13)15-10-12-4-3-5-14(19)16(12)17(21)20-15/h3-10,22H,1-2H3,(H,20,21)
InChIKeyPMLNKNJJVGZMHI-UHFFFAOYSA-N
XLogP3.56
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one (CID 73058040) is 8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one is CC(C)(O)c1ccc(-c2cc3cccc(F)c3c(=O)[nH]2)cc1.
What is the InChIKey of 8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is PMLNKNJJVGZMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-18(2,22)13-8-6-11(7-9-13)15-10-12-4-3-5-14(19)16(12)17(21)20-15/h3-10,22H,1-2H3,(H,20,21).
What are the key properties of 8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one?
8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 297.33 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 73058040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).