2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C20H19NO3 — CID 126799114

IUPAC2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(Cc1coc2ccccc12)N1CCc2ccccc2C1CO
InChIInChI=1S/C20H19NO3/c22-12-18-16-6-2-1-5-14(16)9-10-21(18)20(23)11-15-13-24-19-8-4-3-7-17(15)19/h1-8,13,18,22H,9-12H2
InChIKeyMMGWVTQWWLJVKK-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.09
Rot. Bonds3

About 2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 126799114) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID126799114
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(Cc1coc2ccccc12)N1CCc2ccccc2C1CO
InChIInChI=1S/C20H19NO3/c22-12-18-16-6-2-1-5-14(16)9-10-21(18)20(23)11-15-13-24-19-8-4-3-7-17(15)19/h1-8,13,18,22H,9-12H2
InChIKeyMMGWVTQWWLJVKK-UHFFFAOYSA-N
XLogP3.09
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 126799114) is 2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(Cc1coc2ccccc12)N1CCc2ccccc2C1CO.
What is the InChIKey of 2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is MMGWVTQWWLJVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c22-12-18-16-6-2-1-5-14(16)9-10-21(18)20(23)11-15-13-24-19-8-4-3-7-17(15)19/h1-8,13,18,22H,9-12H2.
What are the key properties of 2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 321.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 126799114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).