4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one

C23H14BrN3O2 — CID 53034201

IUPAC4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3ccccc3Br)no2)cn1-c1ccccc1
InChIInChI=1S/C23H14BrN3O2/c24-20-13-7-6-12-18(20)21-25-22(29-26-21)19-14-27(15-8-2-1-3-9-15)23(28)17-11-5-4-10-16(17)19/h1-14H
InChIKeyWIFOJFTYUNJYPK-UHFFFAOYSA-N
MW444.29 g/mol
LogP5.47
Rot. Bonds3

About 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one

4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one (PubChem CID 53034201) has the molecular formula C23H14BrN3O2 and a molecular weight of 444.29 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
PubChem CID53034201
Molecular FormulaC23H14BrN3O2
Molecular Weight444.29 g/mol
Exact Mass443.03
IUPAC Name4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3ccccc3Br)no2)cn1-c1ccccc1
InChIInChI=1S/C23H14BrN3O2/c24-20-13-7-6-12-18(20)21-25-22(29-26-21)19-14-27(15-8-2-1-3-9-15)23(28)17-11-5-4-10-16(17)19/h1-14H
InChIKeyWIFOJFTYUNJYPK-UHFFFAOYSA-N
XLogP5.47
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.29
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-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-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one?
The IUPAC name of 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one (CID 53034201) is 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one is O=c1c2ccccc2c(-c2nc(-c3ccccc3Br)no2)cn1-c1ccccc1.
What is the InChIKey of 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one?
The InChIKey is WIFOJFTYUNJYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3O2/c24-20-13-7-6-12-18(20)21-25-22(29-26-21)19-14-27(15-8-2-1-3-9-15)23(28)17-11-5-4-10-16(17)19/h1-14H.
What are the key properties of 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one?
4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one has a molecular weight of 444.29 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 53034201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).