4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one

C25H17N3O4 — CID 51364284

IUPAC4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
SMILESCc1cccc(-n2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)c3ccccc3c2=O)c1
InChIInChI=1S/C25H17N3O4/c1-15-5-4-6-17(11-15)28-13-20(18-7-2-3-8-19(18)25(28)29)24-26-23(27-32-24)16-9-10-21-22(12-16)31-14-30-21/h2-13H,14H2,1H3
InChIKeyKCIRMKGLWUFVQI-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.74
Rot. Bonds3

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

4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one (PubChem CID 51364284) has the molecular formula C25H17N3O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
PubChem CID51364284
Molecular FormulaC25H17N3O4
Molecular Weight423.43 g/mol
Exact Mass423.12
IUPAC Name4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
SMILESCc1cccc(-n2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)c3ccccc3c2=O)c1
InChIInChI=1S/C25H17N3O4/c1-15-5-4-6-17(11-15)28-13-20(18-7-2-3-8-19(18)25(28)29)24-26-23(27-32-24)16-9-10-21-22(12-16)31-14-30-21/h2-13H,14H2,1H3
InChIKeyKCIRMKGLWUFVQI-UHFFFAOYSA-N
XLogP4.74
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53007308
2-(3-methylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
CID 53082115
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
CID 53082116
4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
CID 53082118
4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53082027
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)isoquinolin-1-one
CID 51364299
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one
CID 50928243
5-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)pyridin-2-one
CID 58051460
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53034197
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 51364266
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
CID 53082139
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082056

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one (CID 51364284) is 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one is Cc1cccc(-n2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)c3ccccc3c2=O)c1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one?
The InChIKey is KCIRMKGLWUFVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4/c1-15-5-4-6-17(11-15)28-13-20(18-7-2-3-8-19(18)25(28)29)24-26-23(27-32-24)16-9-10-21-22(12-16)31-14-30-21/h2-13H,14H2,1H3.
What are the key properties of 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one?
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one has a molecular weight of 423.43 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 51364284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).