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

C24H13F4N3O3 — CID 53082196

IUPAC2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cn1-c1cccc(F)c1
InChIInChI=1S/C24H13F4N3O3/c25-15-4-3-5-16(12-15)31-13-20(18-6-1-2-7-19(18)23(31)32)22-29-21(30-34-22)14-8-10-17(11-9-14)33-24(26,27)28/h1-13H
InChIKeyDBXTYJPICQAGJV-UHFFFAOYSA-N
MW467.38 g/mol
LogP5.75
Rot. Bonds4

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

2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one (PubChem CID 53082196) has the molecular formula C24H13F4N3O3 and a molecular weight of 467.38 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
PubChem CID53082196
Molecular FormulaC24H13F4N3O3
Molecular Weight467.38 g/mol
Exact Mass467.09
IUPAC Name2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cn1-c1cccc(F)c1
InChIInChI=1S/C24H13F4N3O3/c25-15-4-3-5-16(12-15)31-13-20(18-6-1-2-7-19(18)23(31)32)22-29-21(30-34-22)14-8-10-17(11-9-14)33-24(26,27)28/h1-13H
InChIKeyDBXTYJPICQAGJV-UHFFFAOYSA-N
XLogP5.75
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.38
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one
CID 53082181
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-methoxyphenyl)isoquinolin-1-one
CID 53082062
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
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-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53082027
2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 51364376
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 2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The IUPAC name of 2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one (CID 53082196) is 2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one.
What is the SMILES notation for 2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The canonical SMILES for 2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one is O=c1c2ccccc2c(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cn1-c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The InChIKey is DBXTYJPICQAGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F4N3O3/c25-15-4-3-5-16(12-15)31-13-20(18-6-1-2-7-19(18)23(31)32)22-29-21(30-34-22)14-8-10-17(11-9-14)33-24(26,27)28/h1-13H.
What are the key properties of 2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one has a molecular weight of 467.38 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one is sourced from PubChem (CID 53082196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).