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

C24H17N3O2 — CID 53007308

IUPAC4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
SMILESCc1cccc(-c2noc(-c3cn(-c4ccccc4)c(=O)c4ccccc34)n2)c1
InChIInChI=1S/C24H17N3O2/c1-16-8-7-9-17(14-16)22-25-23(29-26-22)21-15-27(18-10-3-2-4-11-18)24(28)20-13-6-5-12-19(20)21/h2-15H,1H3
InChIKeyMSSYNKHDDBVZKT-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.02
Rot. Bonds3

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

4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one (PubChem CID 53007308) has the molecular formula C24H17N3O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
PubChem CID53007308
Molecular FormulaC24H17N3O2
Molecular Weight379.42 g/mol
Exact Mass379.13
IUPAC Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
SMILESCc1cccc(-c2noc(-c3cn(-c4ccccc4)c(=O)c4ccccc34)n2)c1
InChIInChI=1S/C24H17N3O2/c1-16-8-7-9-17(14-16)22-25-23(29-26-22)21-15-27(18-10-3-2-4-11-18)24(28)20-13-6-5-12-19(20)21/h2-15H,1H3
InChIKeyMSSYNKHDDBVZKT-UHFFFAOYSA-N
XLogP5.02
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53034197
4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53082027
2-(3-methylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
CID 53082115
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)isoquinolin-1-one
CID 51364299
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
4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
CID 53082118
2-(4-fluorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
CID 51364346
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
CID 53082139
2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 51364376
4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53034201
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one
CID 53082073

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one?
The IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one (CID 53007308) is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one is Cc1cccc(-c2noc(-c3cn(-c4ccccc4)c(=O)c4ccccc34)n2)c1.
What is the InChIKey of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one?
The InChIKey is MSSYNKHDDBVZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2/c1-16-8-7-9-17(14-16)22-25-23(29-26-22)21-15-27(18-10-3-2-4-11-18)24(28)20-13-6-5-12-19(20)21/h2-15H,1H3.
What are the key properties of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one?
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one has a molecular weight of 379.42 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 53007308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).