3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole

C18H13N3O2 — CID 15956988

IUPAC3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(-c3nccc4ccccc34)no2)c1
InChIInChI=1S/C18H13N3O2/c1-22-14-7-4-6-13(11-14)18-20-17(21-23-18)16-15-8-3-2-5-12(15)9-10-19-16/h2-11H,1H3
InChIKeyCYKGJJXTTHNKMJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.96
Rot. Bonds3

About 3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole

3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 15956988) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID15956988
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(-c3nccc4ccccc34)no2)c1
InChIInChI=1S/C18H13N3O2/c1-22-14-7-4-6-13(11-14)18-20-17(21-23-18)16-15-8-3-2-5-12(15)9-10-19-16/h2-11H,1H3
InChIKeyCYKGJJXTTHNKMJ-UHFFFAOYSA-N
XLogP3.96
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole (CID 15956988) is 3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole is COc1cccc(-c2nc(-c3nccc4ccccc34)no2)c1.
What is the InChIKey of 3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is CYKGJJXTTHNKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-22-14-7-4-6-13(11-14)18-20-17(21-23-18)16-15-8-3-2-5-12(15)9-10-19-16/h2-11H,1H3.
What are the key properties of 3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 303.32 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 15956988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).