3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one

C16H12FNO2 — CID 122205440

IUPAC3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one
SMILESCOc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)cc12
InChIInChI=1S/C16H12FNO2/c1-20-15-4-2-3-12-13(15)9-14(18-16(12)19)10-5-7-11(17)8-6-10/h2-9H,1H3,(H,18,19)
InChIKeyYJEWWDKIRUDLFD-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.34
Rot. Bonds2

About 3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one

3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one (PubChem CID 122205440) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one
PubChem CID122205440
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one
SMILESCOc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)cc12
InChIInChI=1S/C16H12FNO2/c1-20-15-4-2-3-12-13(15)9-14(18-16(12)19)10-5-7-11(17)8-6-10/h2-9H,1H3,(H,18,19)
InChIKeyYJEWWDKIRUDLFD-UHFFFAOYSA-N
XLogP3.34
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one (CID 122205440) is 3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one is COc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)cc12.
What is the InChIKey of 3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one?
The InChIKey is YJEWWDKIRUDLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c1-20-15-4-2-3-12-13(15)9-14(18-16(12)19)10-5-7-11(17)8-6-10/h2-9H,1H3,(H,18,19).
What are the key properties of 3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one?
3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one has a molecular weight of 269.28 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 122205440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).