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

C24H16BrN3O3 — CID 51364266

IUPAC4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
SMILESCOc1cccc(-n2cc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)c1
InChIInChI=1S/C24H16BrN3O3/c1-30-18-6-4-5-17(13-18)28-14-21(19-7-2-3-8-20(19)24(28)29)23-26-22(27-31-23)15-9-11-16(25)12-10-15/h2-14H,1H3
InChIKeyMFSICDPJBAWSEV-UHFFFAOYSA-N
MW474.31 g/mol
LogP5.48
Rot. Bonds4

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

4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one (PubChem CID 51364266) has the molecular formula C24H16BrN3O3 and a molecular weight of 474.31 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
PubChem CID51364266
Molecular FormulaC24H16BrN3O3
Molecular Weight474.31 g/mol
Exact Mass473.04
IUPAC Name4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
SMILESCOc1cccc(-n2cc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)c1
InChIInChI=1S/C24H16BrN3O3/c1-30-18-6-4-5-17(13-18)28-14-21(19-7-2-3-8-20(19)24(28)29)23-26-22(27-31-23)15-9-11-16(25)12-10-15/h2-14H,1H3
InChIKeyMFSICDPJBAWSEV-UHFFFAOYSA-N
XLogP5.48
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.31
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082056
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082062
2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 45499945
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one
CID 53082181
2-(3-methylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
CID 53082115
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
CID 53082116
2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 53082196
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53007308
4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one
CID 51364339
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one
CID 53082073
4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53082027
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
CID 53082138

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one (CID 51364266) is 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one is COc1cccc(-n2cc(-c3nc(-c4ccc(Br)cc4)no3)c3ccccc3c2=O)c1.
What is the InChIKey of 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one?
The InChIKey is MFSICDPJBAWSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O3/c1-30-18-6-4-5-17(13-18)28-14-21(19-7-2-3-8-20(19)24(28)29)23-26-22(27-31-23)15-9-11-16(25)12-10-15/h2-14H,1H3.
What are the key properties of 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one?
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one has a molecular weight of 474.31 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 51364266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).