4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one

C25H18ClN3O2 — CID 53082139

IUPAC4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
SMILESCc1ccc(-n2cc(-c3nc(-c4cccc(Cl)c4)no3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C25H18ClN3O2/c1-15-10-11-19(12-16(15)2)29-14-22(20-8-3-4-9-21(20)25(29)30)24-27-23(28-31-24)17-6-5-7-18(26)13-17/h3-14H,1-2H3
InChIKeyOQSMNOFPTWAVNT-UHFFFAOYSA-N
MW427.89 g/mol
LogP5.98
Rot. Bonds3

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

4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one (PubChem CID 53082139) has the molecular formula C25H18ClN3O2 and a molecular weight of 427.89 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
PubChem CID53082139
Molecular FormulaC25H18ClN3O2
Molecular Weight427.89 g/mol
Exact Mass427.11
IUPAC Name4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
SMILESCc1ccc(-n2cc(-c3nc(-c4cccc(Cl)c4)no3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C25H18ClN3O2/c1-15-10-11-19(12-16(15)2)29-14-22(20-8-3-4-9-21(20)25(29)30)24-27-23(28-31-24)17-6-5-7-18(26)13-17/h3-14H,1-2H3
InChIKeyOQSMNOFPTWAVNT-UHFFFAOYSA-N
XLogP5.98
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)isoquinolin-1-one
CID 51364299
4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53082027
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53007308
2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 51364376
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
CID 53082138
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082056
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53034197
2-(3-methylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
CID 53082115
2-(4-fluorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
CID 51364346
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
CID 53082116
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
CID 51364284
2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 45499945

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one (CID 53082139) is 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one is Cc1ccc(-n2cc(-c3nc(-c4cccc(Cl)c4)no3)c3ccccc3c2=O)cc1C.
What is the InChIKey of 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one?
The InChIKey is OQSMNOFPTWAVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2/c1-15-10-11-19(12-16(15)2)29-14-22(20-8-3-4-9-21(20)25(29)30)24-27-23(28-31-24)17-6-5-7-18(26)13-17/h3-14H,1-2H3.
What are the key properties of 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one?
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one has a molecular weight of 427.89 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one is sourced from PubChem (CID 53082139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).