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

C25H18FN3O3 — CID 53082181

IUPAC4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one
SMILESCCOc1ccc(-c2noc(-c3cn(-c4cccc(F)c4)c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C25H18FN3O3/c1-2-31-19-12-10-16(11-13-19)23-27-24(32-28-23)22-15-29(18-7-5-6-17(26)14-18)25(30)21-9-4-3-8-20(21)22/h3-15H,2H2,1H3
InChIKeyXCCWXPJXTQCJPN-UHFFFAOYSA-N
MW427.44 g/mol
LogP5.25
Rot. Bonds5

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

4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one (PubChem CID 53082181) has the molecular formula C25H18FN3O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one
PubChem CID53082181
Molecular FormulaC25H18FN3O3
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one
SMILESCCOc1ccc(-c2noc(-c3cn(-c4cccc(F)c4)c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C25H18FN3O3/c1-2-31-19-12-10-16(11-13-19)23-27-24(32-28-23)22-15-29(18-7-5-6-17(26)14-18)25(30)21-9-4-3-8-20(21)22/h3-15H,2H2,1H3
InChIKeyXCCWXPJXTQCJPN-UHFFFAOYSA-N
XLogP5.25
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 53082196
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one
CID 53082073
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082062
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53034197
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
CID 53082116
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
2-(4-fluorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
CID 51364346
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-(3,5-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-methylphenyl)phthalazin-1-one
CID 50928304

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one (CID 53082181) is 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one is CCOc1ccc(-c2noc(-c3cn(-c4cccc(F)c4)c(=O)c4ccccc34)n2)cc1.
What is the InChIKey of 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one?
The InChIKey is XCCWXPJXTQCJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3/c1-2-31-19-12-10-16(11-13-19)23-27-24(32-28-23)22-15-29(18-7-5-6-17(26)14-18)25(30)21-9-4-3-8-20(21)22/h3-15H,2H2,1H3.
What are the key properties of 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one?
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one has a molecular weight of 427.44 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one is sourced from PubChem (CID 53082181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).