3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C17H18N2O2 — CID 5079298

IUPAC3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCc2ccccc2C1
InChIInChI=1S/C17H18N2O2/c20-17(16-14-7-3-4-8-15(14)21-18-16)19-10-9-12-5-1-2-6-13(12)11-19/h1-2,5-6H,3-4,7-11H2
InChIKeyXLMZLDOIMPAZCZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.75
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 5079298) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID5079298
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCc2ccccc2C1
InChIInChI=1S/C17H18N2O2/c20-17(16-14-7-3-4-8-15(14)21-18-16)19-10-9-12-5-1-2-6-13(12)11-19/h1-2,5-6H,3-4,7-11H2
InChIKeyXLMZLDOIMPAZCZ-UHFFFAOYSA-N
XLogP2.75
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 5079298) is 3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is O=C(c1noc2c1CCCC2)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is XLMZLDOIMPAZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(16-14-7-3-4-8-15(14)21-18-16)19-10-9-12-5-1-2-6-13(12)11-19/h1-2,5-6H,3-4,7-11H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 282.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 5079298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).