2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one

C12H11N3O2 — CID 166912638

IUPAC2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1Cc1nnco1
InChIInChI=1S/C12H11N3O2/c16-12-10-4-2-1-3-9(10)5-6-15(12)7-11-14-13-8-17-11/h1-4,8H,5-7H2
InChIKeyMEVBCUOAIHNBCL-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.27
Rot. Bonds2

About 2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one

2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 166912638) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID166912638
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1Cc1nnco1
InChIInChI=1S/C12H11N3O2/c16-12-10-4-2-1-3-9(10)5-6-15(12)7-11-14-13-8-17-11/h1-4,8H,5-7H2
InChIKeyMEVBCUOAIHNBCL-UHFFFAOYSA-N
XLogP1.27
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-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 2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one (CID 166912638) is 2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1Cc1nnco1.
What is the InChIKey of 2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is MEVBCUOAIHNBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-12-10-4-2-1-3-9(10)5-6-15(12)7-11-14-13-8-17-11/h1-4,8H,5-7H2.
What are the key properties of 2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?
2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 229.24 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166912638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).