3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one

C19H15N3O3 — CID 95763189

IUPAC3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one
SMILESCOc1ccc(Cc2noc(-c3cc4ccccc4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C19H15N3O3/c1-24-14-8-6-12(7-9-14)10-17-21-19(25-22-17)16-11-13-4-2-3-5-15(13)18(23)20-16/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyKZPWOHPBHBMLKS-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.18
Rot. Bonds4

About 3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one

3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one (PubChem CID 95763189) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one
PubChem CID95763189
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one
SMILESCOc1ccc(Cc2noc(-c3cc4ccccc4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C19H15N3O3/c1-24-14-8-6-12(7-9-14)10-17-21-19(25-22-17)16-11-13-4-2-3-5-15(13)18(23)20-16/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyKZPWOHPBHBMLKS-UHFFFAOYSA-N
XLogP3.18
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one (CID 95763189) is 3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one is COc1ccc(Cc2noc(-c3cc4ccccc4c(=O)[nH]3)n2)cc1.
What is the InChIKey of 3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one?
The InChIKey is KZPWOHPBHBMLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-24-14-8-6-12(7-9-14)10-17-21-19(25-22-17)16-11-13-4-2-3-5-15(13)18(23)20-16/h2-9,11H,10H2,1H3,(H,20,23).
What are the key properties of 3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one?
3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one has a molecular weight of 333.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 95763189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).