2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one

C17H14FNO4 — CID 67465247

IUPAC2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one
SMILESCOc1cc(OC)c2c(=O)n(-c3ccc(O)c(F)c3)ccc2c1
InChIInChI=1S/C17H14FNO4/c1-22-12-7-10-5-6-19(11-3-4-14(20)13(18)8-11)17(21)16(10)15(9-12)23-2/h3-9,20H,1-2H3
InChIKeyMFRHLKOPPVEXOZ-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.85
Rot. Bonds3

About 2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one

2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one (PubChem CID 67465247) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is 2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one
PubChem CID67465247
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one
SMILESCOc1cc(OC)c2c(=O)n(-c3ccc(O)c(F)c3)ccc2c1
InChIInChI=1S/C17H14FNO4/c1-22-12-7-10-5-6-19(11-3-4-14(20)13(18)8-11)17(21)16(10)15(9-12)23-2/h3-9,20H,1-2H3
InChIKeyMFRHLKOPPVEXOZ-UHFFFAOYSA-N
XLogP2.85
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one?
The IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one (CID 67465247) is 2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one.
What is the SMILES notation for 2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one?
The canonical SMILES for 2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one is COc1cc(OC)c2c(=O)n(-c3ccc(O)c(F)c3)ccc2c1.
What is the InChIKey of 2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one?
The InChIKey is MFRHLKOPPVEXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4/c1-22-12-7-10-5-6-19(11-3-4-14(20)13(18)8-11)17(21)16(10)15(9-12)23-2/h3-9,20H,1-2H3.
What are the key properties of 2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one?
2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one has a molecular weight of 315.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-hydroxyphenyl)-6,8-dimethoxyisoquinolin-1-one is sourced from PubChem (CID 67465247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).