8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one

C12H12FNO — CID 176630900

IUPAC8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one
SMILESCCc1c(F)ccc2cc(=O)[nH]c(C)c12
InChIInChI=1S/C12H12FNO/c1-3-9-10(13)5-4-8-6-11(15)14-7(2)12(8)9/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyQJDLIPHJHUHKOR-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.54
Rot. Bonds1

About 8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one

8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one (PubChem CID 176630900) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one
PubChem CID176630900
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one
SMILESCCc1c(F)ccc2cc(=O)[nH]c(C)c12
InChIInChI=1S/C12H12FNO/c1-3-9-10(13)5-4-8-6-11(15)14-7(2)12(8)9/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyQJDLIPHJHUHKOR-UHFFFAOYSA-N
XLogP2.54
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-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 8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one (CID 176630900) is 8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one is CCc1c(F)ccc2cc(=O)[nH]c(C)c12.
What is the InChIKey of 8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one?
The InChIKey is QJDLIPHJHUHKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c1-3-9-10(13)5-4-8-6-11(15)14-7(2)12(8)9/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of 8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one?
8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one has a molecular weight of 205.23 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-7-fluoro-1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 176630900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).