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

C18H17NO3 — CID 2896630

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCc2ccccc2C1
InChIInChI=1S/C18H17NO3/c20-18(17-12-21-15-7-3-4-8-16(15)22-17)19-10-9-13-5-1-2-6-14(13)11-19/h1-8,17H,9-12H2
InChIKeyISRXIQNTRLWKHG-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.41
Rot. Bonds1

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

2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 2896630) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID2896630
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCc2ccccc2C1
InChIInChI=1S/C18H17NO3/c20-18(17-12-21-15-7-3-4-8-16(15)22-17)19-10-9-13-5-1-2-6-14(13)11-19/h1-8,17H,9-12H2
InChIKeyISRXIQNTRLWKHG-UHFFFAOYSA-N
XLogP2.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 2896630) is 2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(C1COc2ccccc2O1)N1CCc2ccccc2C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ISRXIQNTRLWKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-18(17-12-21-15-7-3-4-8-16(15)22-17)19-10-9-13-5-1-2-6-14(13)11-19/h1-8,17H,9-12H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 295.34 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 2896630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).