4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C11H12FNO — CID 82125678

IUPAC4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCC1CNC(=O)c2cc(F)ccc21
InChIInChI=1S/C11H12FNO/c1-2-7-6-13-11(14)10-5-8(12)3-4-9(7)10/h3-5,7H,2,6H2,1H3,(H,13,14)
InChIKeyAYIPCVLDPFIGGU-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.06
Rot. Bonds1

About 4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 82125678) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID82125678
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCC1CNC(=O)c2cc(F)ccc21
InChIInChI=1S/C11H12FNO/c1-2-7-6-13-11(14)10-5-8(12)3-4-9(7)10/h3-5,7H,2,6H2,1H3,(H,13,14)
InChIKeyAYIPCVLDPFIGGU-UHFFFAOYSA-N
XLogP2.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-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 4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 82125678) is 4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is CCC1CNC(=O)c2cc(F)ccc21.
What is the InChIKey of 4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is AYIPCVLDPFIGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-2-7-6-13-11(14)10-5-8(12)3-4-9(7)10/h3-5,7H,2,6H2,1H3,(H,13,14).
What are the key properties of 4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 193.22 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 82125678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).