1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C17H15NO3 — CID 661117

IUPAC1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCc2ccccc2C1
InChIInChI=1S/C17H15NO3/c19-17(13-5-6-15-16(9-13)21-11-20-15)18-8-7-12-3-1-2-4-14(12)10-18/h1-6,9H,7-8,10-11H2
InChIKeyXNNPXOILYOTVEV-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.61
Rot. Bonds1

About 1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone

1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 661117) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID661117
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCc2ccccc2C1
InChIInChI=1S/C17H15NO3/c19-17(13-5-6-15-16(9-13)21-11-20-15)18-8-7-12-3-1-2-4-14(12)10-18/h1-6,9H,7-8,10-11H2
InChIKeyXNNPXOILYOTVEV-UHFFFAOYSA-N
XLogP2.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone 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 1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 661117) is 1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCc2ccccc2C1.
What is the InChIKey of 1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is XNNPXOILYOTVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-17(13-5-6-15-16(9-13)21-11-20-15)18-8-7-12-3-1-2-4-14(12)10-18/h1-6,9H,7-8,10-11H2.
What are the key properties of 1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 281.31 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 661117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).