7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one

C19H16FNO2 — CID 123869875

IUPAC7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccc(C3(O)CCC3)cc2)cc2ccc(F)cc12
InChIInChI=1S/C19H16FNO2/c20-15-7-4-13-10-17(21-18(22)16(13)11-15)12-2-5-14(6-3-12)19(23)8-1-9-19/h2-7,10-11,23H,1,8-9H2,(H,21,22)
InChIKeyXXTQFVYJKZGTLL-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.71
Rot. Bonds2

About 7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one

7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 123869875) has the molecular formula C19H16FNO2 and a molecular weight of 309.34 g/mol. Its IUPAC name is 7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one
PubChem CID123869875
Molecular FormulaC19H16FNO2
Molecular Weight309.34 g/mol
Exact Mass309.12
IUPAC Name7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccc(C3(O)CCC3)cc2)cc2ccc(F)cc12
InChIInChI=1S/C19H16FNO2/c20-15-7-4-13-10-17(21-18(22)16(13)11-15)12-2-5-14(6-3-12)19(23)8-1-9-19/h2-7,10-11,23H,1,8-9H2,(H,21,22)
InChIKeyXXTQFVYJKZGTLL-UHFFFAOYSA-N
XLogP3.71
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one (CID 123869875) is 7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one is O=c1[nH]c(-c2ccc(C3(O)CCC3)cc2)cc2ccc(F)cc12.
What is the InChIKey of 7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is XXTQFVYJKZGTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2/c20-15-7-4-13-10-17(21-18(22)16(13)11-15)12-2-5-14(6-3-12)19(23)8-1-9-19/h2-7,10-11,23H,1,8-9H2,(H,21,22).
What are the key properties of 7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one?
7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 309.34 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[4-(1-hydroxycyclobutyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 123869875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).