6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one

C21H13BrFNO — CID 155046665

IUPAC6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one
SMILESO=c1c2ccc(Br)cc2c(-c2ccccc2)cn1-c1cccc(F)c1
InChIInChI=1S/C21H13BrFNO/c22-15-9-10-18-19(11-15)20(14-5-2-1-3-6-14)13-24(21(18)25)17-8-4-7-16(23)12-17/h1-13H
InChIKeyOQNRACQEEHOPSH-UHFFFAOYSA-N
MW394.24 g/mol
LogP5.56
Rot. Bonds2

About 6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one

6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one (PubChem CID 155046665) has the molecular formula C21H13BrFNO and a molecular weight of 394.24 g/mol. Its IUPAC name is 6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one
PubChem CID155046665
Molecular FormulaC21H13BrFNO
Molecular Weight394.24 g/mol
Exact Mass393.02
IUPAC Name6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one
SMILESO=c1c2ccc(Br)cc2c(-c2ccccc2)cn1-c1cccc(F)c1
InChIInChI=1S/C21H13BrFNO/c22-15-9-10-18-19(11-15)20(14-5-2-1-3-6-14)13-24(21(18)25)17-8-4-7-16(23)12-17/h1-13H
InChIKeyOQNRACQEEHOPSH-UHFFFAOYSA-N
XLogP5.56
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.24
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one?
The IUPAC name of 6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one (CID 155046665) is 6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one.
What is the SMILES notation for 6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one?
The canonical SMILES for 6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one is O=c1c2ccc(Br)cc2c(-c2ccccc2)cn1-c1cccc(F)c1.
What is the InChIKey of 6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one?
The InChIKey is OQNRACQEEHOPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrFNO/c22-15-9-10-18-19(11-15)20(14-5-2-1-3-6-14)13-24(21(18)25)17-8-4-7-16(23)12-17/h1-13H.
What are the key properties of 6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one?
6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one has a molecular weight of 394.24 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one is sourced from PubChem (CID 155046665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).