2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one

C22H12BrFN4O2 — CID 53082951

IUPAC2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3cccc(F)c3)no2)nn1-c1cccc(Br)c1
InChIInChI=1S/C22H12BrFN4O2/c23-14-6-4-8-16(12-14)28-22(29)18-10-2-1-9-17(18)19(26-28)21-25-20(27-30-21)13-5-3-7-15(24)11-13/h1-12H
InChIKeyPFOOISDIBJUODR-UHFFFAOYSA-N
MW463.27 g/mol
LogP5.00
Rot. Bonds3

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

2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one (PubChem CID 53082951) has the molecular formula C22H12BrFN4O2 and a molecular weight of 463.27 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
PubChem CID53082951
Molecular FormulaC22H12BrFN4O2
Molecular Weight463.27 g/mol
Exact Mass462.01
IUPAC Name2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3cccc(F)c3)no2)nn1-c1cccc(Br)c1
InChIInChI=1S/C22H12BrFN4O2/c23-14-6-4-8-16(12-14)28-22(29)18-10-2-1-9-17(18)19(26-28)21-25-20(27-30-21)13-5-3-7-15(24)11-13/h1-12H
InChIKeyPFOOISDIBJUODR-UHFFFAOYSA-N
XLogP5.00
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928371
2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928378
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 50928266
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one
CID 53082918
2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928381
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylphenyl)phthalazin-1-one
CID 50928440
2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928433
2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928283
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53034197
2-phenyl-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one
CID 50928254
2-(3-methylsulfanylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928434
2-(4-methoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928286

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The IUPAC name of 2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one (CID 53082951) is 2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The canonical SMILES for 2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one is O=c1c2ccccc2c(-c2nc(-c3cccc(F)c3)no2)nn1-c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The InChIKey is PFOOISDIBJUODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrFN4O2/c23-14-6-4-8-16(12-14)28-22(29)18-10-2-1-9-17(18)19(26-28)21-25-20(27-30-21)13-5-3-7-15(24)11-13/h1-12H.
What are the key properties of 2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one has a molecular weight of 463.27 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one is sourced from PubChem (CID 53082951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).