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

C23H15BrN4O3 — CID 53082918

IUPAC4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one
SMILESCOc1cccc(-n2nc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)c1
InChIInChI=1S/C23H15BrN4O3/c1-30-17-9-5-8-16(13-17)28-23(29)19-11-3-2-10-18(19)20(26-28)22-25-21(27-31-22)14-6-4-7-15(24)12-14/h2-13H,1H3
InChIKeyILZLPMPOBGYYBS-UHFFFAOYSA-N
MW475.30 g/mol
LogP4.87
Rot. Bonds4

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

4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one (PubChem CID 53082918) has the molecular formula C23H15BrN4O3 and a molecular weight of 475.30 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one
PubChem CID53082918
Molecular FormulaC23H15BrN4O3
Molecular Weight475.30 g/mol
Exact Mass474.03
IUPAC Name4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one
SMILESCOc1cccc(-n2nc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)c1
InChIInChI=1S/C23H15BrN4O3/c1-30-17-9-5-8-16(13-17)28-23(29)19-11-3-2-10-18(19)20(26-28)22-25-21(27-31-22)14-6-4-7-15(24)12-14/h2-13H,1H3
InChIKeyILZLPMPOBGYYBS-UHFFFAOYSA-N
XLogP4.87
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 53082951
2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928378
2-(4-methoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928286
2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928381
2-(4-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928371
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one
CID 50928304
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 50928266
2-phenyl-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one
CID 50928254
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one
CID 50928330
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 51364266
2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928433
2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 53082937

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one?
The IUPAC name of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one (CID 53082918) is 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one.
What is the SMILES notation for 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one?
The canonical SMILES for 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one is COc1cccc(-n2nc(-c3nc(-c4cccc(Br)c4)no3)c3ccccc3c2=O)c1.
What is the InChIKey of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one?
The InChIKey is ILZLPMPOBGYYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O3/c1-30-17-9-5-8-16(13-17)28-23(29)19-11-3-2-10-18(19)20(26-28)22-25-21(27-31-22)14-6-4-7-15(24)12-14/h2-13H,1H3.
What are the key properties of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one?
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one has a molecular weight of 475.30 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one is sourced from PubChem (CID 53082918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).