6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one

C17H14FNO2 — CID 167965956

IUPAC6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one
SMILESCCOc1ccc(-c2cc(F)c3c(=O)[nH]ccc3c2)cc1
InChIInChI=1S/C17H14FNO2/c1-2-21-14-5-3-11(4-6-14)13-9-12-7-8-19-17(20)16(12)15(18)10-13/h3-10H,2H2,1H3,(H,19,20)
InChIKeyMNJNTRZDHYFOFI-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.73
Rot. Bonds3

About 6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one

6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one (PubChem CID 167965956) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one
PubChem CID167965956
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one
SMILESCCOc1ccc(-c2cc(F)c3c(=O)[nH]ccc3c2)cc1
InChIInChI=1S/C17H14FNO2/c1-2-21-14-5-3-11(4-6-14)13-9-12-7-8-19-17(20)16(12)15(18)10-13/h3-10H,2H2,1H3,(H,19,20)
InChIKeyMNJNTRZDHYFOFI-UHFFFAOYSA-N
XLogP3.73
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one (CID 167965956) is 6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one is CCOc1ccc(-c2cc(F)c3c(=O)[nH]ccc3c2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one?
The InChIKey is MNJNTRZDHYFOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-2-21-14-5-3-11(4-6-14)13-9-12-7-8-19-17(20)16(12)15(18)10-13/h3-10H,2H2,1H3,(H,19,20).
What are the key properties of 6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one?
6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one has a molecular weight of 283.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-8-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 167965956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).