6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one

C15H19NO3 — CID 155349008

IUPAC6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(O)cc2CCN1CC1CCOCC1
InChIInChI=1S/C15H19NO3/c17-13-1-2-14-12(9-13)3-6-16(15(14)18)10-11-4-7-19-8-5-11/h1-2,9,11,17H,3-8,10H2
InChIKeyNWFBOLBCLPYGAL-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.82
Rot. Bonds2

About 6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one

6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 155349008) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID155349008
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(O)cc2CCN1CC1CCOCC1
InChIInChI=1S/C15H19NO3/c17-13-1-2-14-12(9-13)3-6-16(15(14)18)10-11-4-7-19-8-5-11/h1-2,9,11,17H,3-8,10H2
InChIKeyNWFBOLBCLPYGAL-UHFFFAOYSA-N
XLogP1.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one (CID 155349008) is 6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(O)cc2CCN1CC1CCOCC1.
What is the InChIKey of 6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is NWFBOLBCLPYGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-13-1-2-14-12(9-13)3-6-16(15(14)18)10-11-4-7-19-8-5-11/h1-2,9,11,17H,3-8,10H2.
What are the key properties of 6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 261.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 155349008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).