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

C25H17BrFN3O2 — CID 53082157

IUPAC4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one
SMILESCCc1ccc(-n2cc(-c3nc(-c4ccc(F)c(Br)c4)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H17BrFN3O2/c1-2-15-7-10-17(11-8-15)30-14-20(18-5-3-4-6-19(18)25(30)31)24-28-23(29-32-24)16-9-12-22(27)21(26)13-16/h3-14H,2H2,1H3
InChIKeyFKNLYWGVWSDNQV-UHFFFAOYSA-N
MW490.33 g/mol
LogP6.17
Rot. Bonds4

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

4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one (PubChem CID 53082157) has the molecular formula C25H17BrFN3O2 and a molecular weight of 490.33 g/mol. Its IUPAC name is 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one
PubChem CID53082157
Molecular FormulaC25H17BrFN3O2
Molecular Weight490.33 g/mol
Exact Mass489.05
IUPAC Name4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one
SMILESCCc1ccc(-n2cc(-c3nc(-c4ccc(F)c(Br)c4)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H17BrFN3O2/c1-2-15-7-10-17(11-8-15)30-14-20(18-5-3-4-6-19(18)25(30)31)24-28-23(29-32-24)16-9-12-22(27)21(26)13-16/h3-14H,2H2,1H3
InChIKeyFKNLYWGVWSDNQV-UHFFFAOYSA-N
XLogP6.17
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.33
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one (CID 53082157) is 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one is CCc1ccc(-n2cc(-c3nc(-c4ccc(F)c(Br)c4)no3)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one?
The InChIKey is FKNLYWGVWSDNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrFN3O2/c1-2-15-7-10-17(11-8-15)30-14-20(18-5-3-4-6-19(18)25(30)31)24-28-23(29-32-24)16-9-12-22(27)21(26)13-16/h3-14H,2H2,1H3.
What are the key properties of 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one?
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one has a molecular weight of 490.33 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one is sourced from PubChem (CID 53082157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).