2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C20H21NO3 — CID 91020203

IUPAC2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1cccc3occc13)CC2
InChIInChI=1S/C20H21NO3/c1-22-19-10-14-6-8-21(13-16(14)11-20(19)23-2)12-15-4-3-5-18-17(15)7-9-24-18/h3-5,7,9-11H,6,8,12-13H2,1-2H3
InChIKeyIZEUDTGGTACJML-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.01
Rot. Bonds4

About 2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 91020203) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID91020203
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1cccc3occc13)CC2
InChIInChI=1S/C20H21NO3/c1-22-19-10-14-6-8-21(13-16(14)11-20(19)23-2)12-15-4-3-5-18-17(15)7-9-24-18/h3-5,7,9-11H,6,8,12-13H2,1-2H3
InChIKeyIZEUDTGGTACJML-UHFFFAOYSA-N
XLogP4.01
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 91020203) is 2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(Cc1cccc3occc13)CC2.
What is the InChIKey of 2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is IZEUDTGGTACJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-22-19-10-14-6-8-21(13-16(14)11-20(19)23-2)12-15-4-3-5-18-17(15)7-9-24-18/h3-5,7,9-11H,6,8,12-13H2,1-2H3.
What are the key properties of 2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 323.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-4-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 91020203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).