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

C25H18BrN3O3 — CID 53082073

IUPAC4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one
SMILESCCOc1ccc(-n2cc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H18BrN3O3/c1-2-31-19-12-10-18(11-13-19)29-15-22(20-8-3-4-9-21(20)25(29)30)24-27-23(28-32-24)16-6-5-7-17(26)14-16/h3-15H,2H2,1H3
InChIKeyUYUJJVIPRBEKEL-UHFFFAOYSA-N
MW488.34 g/mol
LogP5.87
Rot. Bonds5

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

4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one (PubChem CID 53082073) has the molecular formula C25H18BrN3O3 and a molecular weight of 488.34 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one
PubChem CID53082073
Molecular FormulaC25H18BrN3O3
Molecular Weight488.34 g/mol
Exact Mass487.05
IUPAC Name4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one
SMILESCCOc1ccc(-n2cc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H18BrN3O3/c1-2-31-19-12-10-18(11-13-19)29-15-22(20-8-3-4-9-21(20)25(29)30)24-27-23(28-32-24)16-6-5-7-17(26)14-16/h3-15H,2H2,1H3
InChIKeyUYUJJVIPRBEKEL-UHFFFAOYSA-N
XLogP5.87
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.34
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)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

Related Compounds

4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one
CID 53082181
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53007308
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 51364266
2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 45499945
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)isoquinolin-1-one
CID 51364299
4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one
CID 51364339
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53034197
3-(3-bromophenyl)-5-(2-ethoxyphenyl)-1,2,4-oxadiazole
CID 2231572
2-(4-fluorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
CID 51364346
4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53082027
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082062
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
CID 53082139

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one (CID 53082073) is 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one is CCOc1ccc(-n2cc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one?
The InChIKey is UYUJJVIPRBEKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O3/c1-2-31-19-12-10-18(11-13-19)29-15-22(20-8-3-4-9-21(20)25(29)30)24-27-23(28-32-24)16-6-5-7-17(26)14-16/h3-15H,2H2,1H3.
What are the key properties of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one?
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one has a molecular weight of 488.34 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 53082073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).