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

C18H16FNO2 — CID 73058317

IUPAC5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
SMILESCC(C)(O)c1ccc(-c2cc3c(F)cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H16FNO2/c1-18(2,22)12-8-6-11(7-9-12)16-10-14-13(17(21)20-16)4-3-5-15(14)19/h3-10,22H,1-2H3,(H,20,21)
InChIKeySYDBNCBRUDXUOH-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.56
Rot. Bonds2

About 5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one

5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one (PubChem CID 73058317) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
PubChem CID73058317
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
SMILESCC(C)(O)c1ccc(-c2cc3c(F)cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H16FNO2/c1-18(2,22)12-8-6-11(7-9-12)16-10-14-13(17(21)20-16)4-3-5-15(14)19/h3-10,22H,1-2H3,(H,20,21)
InChIKeySYDBNCBRUDXUOH-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

Analyze 5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one (CID 73058317) is 5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one is CC(C)(O)c1ccc(-c2cc3c(F)cccc3c(=O)[nH]2)cc1.
What is the InChIKey of 5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is SYDBNCBRUDXUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-18(2,22)12-8-6-11(7-9-12)16-10-14-13(17(21)20-16)4-3-5-15(14)19/h3-10,22H,1-2H3,(H,20,21).
What are the key properties of 5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one?
5-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 5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 73058317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).