1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone

C22H23NO5 — CID 9117413

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone
SMILESCOc1ccc2c(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)coc2c1
InChIInChI=1S/C22H23NO5/c1-25-17-4-5-18-16(13-28-19(18)11-17)10-22(24)23-7-6-14-8-20(26-2)21(27-3)9-15(14)12-23/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3
InChIKeyPACZAFQIHWOKIX-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.59
Rot. Bonds5

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone (PubChem CID 9117413) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone
PubChem CID9117413
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone
SMILESCOc1ccc2c(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)coc2c1
InChIInChI=1S/C22H23NO5/c1-25-17-4-5-18-16(13-28-19(18)11-17)10-22(24)23-7-6-14-8-20(26-2)21(27-3)9-15(14)12-23/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3
InChIKeyPACZAFQIHWOKIX-UHFFFAOYSA-N
XLogP3.59
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone (CID 9117413) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone is COc1ccc2c(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)coc2c1.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The InChIKey is PACZAFQIHWOKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-25-17-4-5-18-16(13-28-19(18)11-17)10-22(24)23-7-6-14-8-20(26-2)21(27-3)9-15(14)12-23/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone has a molecular weight of 381.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 9117413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).