1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride

C20H22ClNO3 — CID 2894305

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO3.ClH/c22-18(16-5-6-19-20(13-16)24-12-11-23-19)8-10-21-9-7-15-3-1-2-4-17(15)14-21;/h1-6,13H,7-12,14H2;1H
InChIKeyGMNLYMNZAZXKBT-UHFFFAOYSA-N
MW359.85 g/mol
LogP3.51
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride (PubChem CID 2894305) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
PubChem CID2894305
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO3.ClH/c22-18(16-5-6-19-20(13-16)24-12-11-23-19)8-10-21-9-7-15-3-1-2-4-17(15)14-21;/h1-6,13H,7-12,14H2;1H
InChIKeyGMNLYMNZAZXKBT-UHFFFAOYSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride (CID 2894305) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride is Cl.O=C(CCN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride?
The InChIKey is GMNLYMNZAZXKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3.ClH/c22-18(16-5-6-19-20(13-16)24-12-11-23-19)8-10-21-9-7-15-3-1-2-4-17(15)14-21;/h1-6,13H,7-12,14H2;1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride has a molecular weight of 359.85 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 2894305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).