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

C24H16BrN3O2 — CID 53082118

IUPAC4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
SMILESCc1cccc(-n2cc(-c3nc(-c4ccccc4Br)no3)c3ccccc3c2=O)c1
InChIInChI=1S/C24H16BrN3O2/c1-15-7-6-8-16(13-15)28-14-20(17-9-2-3-10-18(17)24(28)29)23-26-22(27-30-23)19-11-4-5-12-21(19)25/h2-14H,1H3
InChIKeyUJBUPDFPJGQMEQ-UHFFFAOYSA-N
MW458.32 g/mol
LogP5.78
Rot. Bonds3

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

4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one (PubChem CID 53082118) has the molecular formula C24H16BrN3O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
PubChem CID53082118
Molecular FormulaC24H16BrN3O2
Molecular Weight458.32 g/mol
Exact Mass457.04
IUPAC Name4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
SMILESCc1cccc(-n2cc(-c3nc(-c4ccccc4Br)no3)c3ccccc3c2=O)c1
InChIInChI=1S/C24H16BrN3O2/c1-15-7-6-8-16(13-15)28-14-20(17-9-2-3-10-18(17)24(28)29)23-26-22(27-30-23)19-11-4-5-12-21(19)25/h2-14H,1H3
InChIKeyUJBUPDFPJGQMEQ-UHFFFAOYSA-N
XLogP5.78
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 55.78
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-(3-methylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one (CID 53082118) is 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one is Cc1cccc(-n2cc(-c3nc(-c4ccccc4Br)no3)c3ccccc3c2=O)c1.
What is the InChIKey of 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one?
The InChIKey is UJBUPDFPJGQMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O2/c1-15-7-6-8-16(13-15)28-14-20(17-9-2-3-10-18(17)24(28)29)23-26-22(27-30-23)19-11-4-5-12-21(19)25/h2-14H,1H3.
What are the key properties of 4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one?
4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one has a molecular weight of 458.32 g/mol, XLogP of 5.78, 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-(3-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 53082118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).