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

C23H13BrFN3O2 — CID 53082170

IUPAC4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3ccccc3Br)no2)cn1-c1ccc(F)cc1
InChIInChI=1S/C23H13BrFN3O2/c24-20-8-4-3-7-18(20)21-26-22(30-27-21)19-13-28(15-11-9-14(25)10-12-15)23(29)17-6-2-1-5-16(17)19/h1-13H
InChIKeyFUUCWUVAPPSRQK-UHFFFAOYSA-N
MW462.28 g/mol
LogP5.61
Rot. Bonds3

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

4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one (PubChem CID 53082170) has the molecular formula C23H13BrFN3O2 and a molecular weight of 462.28 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one
PubChem CID53082170
Molecular FormulaC23H13BrFN3O2
Molecular Weight462.28 g/mol
Exact Mass461.02
IUPAC Name4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3ccccc3Br)no2)cn1-c1ccc(F)cc1
InChIInChI=1S/C23H13BrFN3O2/c24-20-8-4-3-7-18(20)21-26-22(30-27-21)19-13-28(15-11-9-14(25)10-12-15)23(29)17-6-2-1-5-16(17)19/h1-13H
InChIKeyFUUCWUVAPPSRQK-UHFFFAOYSA-N
XLogP5.61
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.28
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one (CID 53082170) is 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one is O=c1c2ccccc2c(-c2nc(-c3ccccc3Br)no2)cn1-c1ccc(F)cc1.
What is the InChIKey of 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one?
The InChIKey is FUUCWUVAPPSRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrFN3O2/c24-20-8-4-3-7-18(20)21-26-22(30-27-21)19-13-28(15-11-9-14(25)10-12-15)23(29)17-6-2-1-5-16(17)19/h1-13H.
What are the key properties of 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one?
4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one has a molecular weight of 462.28 g/mol, XLogP of 5.61, 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-(4-fluorophenyl)isoquinolin-1-one is sourced from PubChem (CID 53082170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).