3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one

C21H13F2NO — CID 56930441

IUPAC3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C21H13F2NO/c22-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)21(25)24-20(19)14-7-11-16(23)12-8-14/h1-12H,(H,24,25)
InChIKeyWTQZVAXCTWHPLD-UHFFFAOYSA-N
MW333.34 g/mol
LogP5.14
Rot. Bonds2

About 3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one

3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one (PubChem CID 56930441) has the molecular formula C21H13F2NO and a molecular weight of 333.34 g/mol. Its IUPAC name is 3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one
PubChem CID56930441
Molecular FormulaC21H13F2NO
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C21H13F2NO/c22-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)21(25)24-20(19)14-7-11-16(23)12-8-14/h1-12H,(H,24,25)
InChIKeyWTQZVAXCTWHPLD-UHFFFAOYSA-N
XLogP5.14
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.34
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,4-bis(4-fluorophenyl)-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-bis(4-fluorophenyl)-2H-isoquinolin-1-one?
The IUPAC name of 3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one (CID 56930441) is 3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one?
The canonical SMILES for 3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one is O=c1[nH]c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one?
The InChIKey is WTQZVAXCTWHPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO/c22-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)21(25)24-20(19)14-7-11-16(23)12-8-14/h1-12H,(H,24,25).
What are the key properties of 3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one?
3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one has a molecular weight of 333.34 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 56930441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).