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

C26H21N3O3 — CID 53082062

IUPAC4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
SMILESCCc1ccc(-c2noc(-c3cn(-c4cccc(OC)c4)c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C26H21N3O3/c1-3-17-11-13-18(14-12-17)24-27-25(32-28-24)23-16-29(19-7-6-8-20(15-19)31-2)26(30)22-10-5-4-9-21(22)23/h4-16H,3H2,1-2H3
InChIKeyFTDNJKATARPAFZ-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.28
Rot. Bonds5

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

4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one (PubChem CID 53082062) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
PubChem CID53082062
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
SMILESCCc1ccc(-c2noc(-c3cn(-c4cccc(OC)c4)c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C26H21N3O3/c1-3-17-11-13-18(14-12-17)24-27-25(32-28-24)23-16-29(19-7-6-8-20(15-19)31-2)26(30)22-10-5-4-9-21(22)23/h4-16H,3H2,1-2H3
InChIKeyFTDNJKATARPAFZ-UHFFFAOYSA-N
XLogP5.28
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 51364266
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-methylphenyl)isoquinolin-1-one
CID 53082116
4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one
CID 51364339
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one
CID 53082181
2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 53082196
2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 45499945
2-(3-methylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
CID 53082115
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53007308
4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53082027
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53034197
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-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one (CID 53082062) is 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one is CCc1ccc(-c2noc(-c3cn(-c4cccc(OC)c4)c(=O)c4ccccc34)n2)cc1.
What is the InChIKey of 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one?
The InChIKey is FTDNJKATARPAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-3-17-11-13-18(14-12-17)24-27-25(32-28-24)23-16-29(19-7-6-8-20(15-19)31-2)26(30)22-10-5-4-9-21(22)23/h4-16H,3H2,1-2H3.
What are the key properties of 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one?
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one has a molecular weight of 423.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 53082062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).