1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol

C21H22N2O3 — CID 90335221

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol
SMILESOC(COc1ccccc1-c1ccno1)CN1CCc2ccccc2C1
InChIInChI=1S/C21H22N2O3/c24-18(14-23-12-10-16-5-1-2-6-17(16)13-23)15-25-20-8-4-3-7-19(20)21-9-11-22-26-21/h1-9,11,18,24H,10,12-15H2
InChIKeyPMBSSQIJGHCQLH-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.14
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol (PubChem CID 90335221) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol
PubChem CID90335221
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol
SMILESOC(COc1ccccc1-c1ccno1)CN1CCc2ccccc2C1
InChIInChI=1S/C21H22N2O3/c24-18(14-23-12-10-16-5-1-2-6-17(16)13-23)15-25-20-8-4-3-7-19(20)21-9-11-22-26-21/h1-9,11,18,24H,10,12-15H2
InChIKeyPMBSSQIJGHCQLH-UHFFFAOYSA-N
XLogP3.14
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol (CID 90335221) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol is OC(COc1ccccc1-c1ccno1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol?
The InChIKey is PMBSSQIJGHCQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-18(14-23-12-10-16-5-1-2-6-17(16)13-23)15-25-20-8-4-3-7-19(20)21-9-11-22-26-21/h1-9,11,18,24H,10,12-15H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol has a molecular weight of 350.42 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 90335221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).