3-(4-fluoroanilino)-2H-isoquinolin-1-one

C15H11FN2O — CID 2323972

IUPAC3-(4-fluoroanilino)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(Nc2ccc(F)cc2)cc2ccccc12
InChIInChI=1S/C15H11FN2O/c16-11-5-7-12(8-6-11)17-14-9-10-3-1-2-4-13(10)15(19)18-14/h1-9H,(H2,17,18,19)
InChIKeyPEHOEPBOSMZVKX-UHFFFAOYSA-N
MW254.26 g/mol
LogP3.41
Rot. Bonds2

About 3-(4-fluoroanilino)-2H-isoquinolin-1-one

3-(4-fluoroanilino)-2H-isoquinolin-1-one (PubChem CID 2323972) has the molecular formula C15H11FN2O and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-fluoroanilino)-2H-isoquinolin-1-one
PubChem CID2323972
Molecular FormulaC15H11FN2O
Molecular Weight254.26 g/mol
Exact Mass254.09
IUPAC Name3-(4-fluoroanilino)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(Nc2ccc(F)cc2)cc2ccccc12
InChIInChI=1S/C15H11FN2O/c16-11-5-7-12(8-6-11)17-14-9-10-3-1-2-4-13(10)15(19)18-14/h1-9H,(H2,17,18,19)
InChIKeyPEHOEPBOSMZVKX-UHFFFAOYSA-N
XLogP3.41
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(4-fluoroanilino)-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 3-(4-fluoroanilino)-2H-isoquinolin-1-one?
The IUPAC name of 3-(4-fluoroanilino)-2H-isoquinolin-1-one (CID 2323972) is 3-(4-fluoroanilino)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4-fluoroanilino)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4-fluoroanilino)-2H-isoquinolin-1-one is O=c1[nH]c(Nc2ccc(F)cc2)cc2ccccc12.
What is the InChIKey of 3-(4-fluoroanilino)-2H-isoquinolin-1-one?
The InChIKey is PEHOEPBOSMZVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O/c16-11-5-7-12(8-6-11)17-14-9-10-3-1-2-4-13(10)15(19)18-14/h1-9H,(H2,17,18,19).
What are the key properties of 3-(4-fluoroanilino)-2H-isoquinolin-1-one?
3-(4-fluoroanilino)-2H-isoquinolin-1-one has a molecular weight of 254.26 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-2H-isoquinolin-1-one is sourced from PubChem (CID 2323972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).