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

C17H15NO3 — CID 648913

IUPAC1,3-benzodioxol-5-yl(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCc2ccccc21
InChIInChI=1S/C17H15NO3/c19-17(13-7-8-15-16(10-13)21-11-20-15)18-9-3-5-12-4-1-2-6-14(12)18/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyDWLZWPXFRMKZOE-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.01
Rot. Bonds1

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

1,3-benzodioxol-5-yl(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 648913) 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-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID648913
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1,3-benzodioxol-5-yl(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCc2ccccc21
InChIInChI=1S/C17H15NO3/c19-17(13-7-8-15-16(10-13)21-11-20-15)18-9-3-5-12-4-1-2-6-14(12)18/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyDWLZWPXFRMKZOE-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 648913) is 1,3-benzodioxol-5-yl(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl(3,4-dihydro-2H-quinolin-1-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCCc2ccccc21.
What is the InChIKey of 1,3-benzodioxol-5-yl(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is DWLZWPXFRMKZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-17(13-7-8-15-16(10-13)21-11-20-15)18-9-3-5-12-4-1-2-6-14(12)18/h1-2,4,6-8,10H,3,5,9,11H2.
What are the key properties of 1,3-benzodioxol-5-yl(3,4-dihydro-2H-quinolin-1-yl)methanone?
1,3-benzodioxol-5-yl(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 281.31 g/mol, XLogP of 3.01, 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-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 648913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).