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

C21H21NO4 — CID 2843365

IUPAC1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1cc3ccccc3o1)CC2
InChIInChI=1S/C21H21NO4/c1-13-16-12-19(25-3)18(24-2)10-14(16)8-9-22(13)21(23)20-11-15-6-4-5-7-17(15)26-20/h4-7,10-13H,8-9H2,1-3H3
InChIKeyQZFDXPGPHNZFJQ-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.21
Rot. Bonds3

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

1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 2843365) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID2843365
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1cc3ccccc3o1)CC2
InChIInChI=1S/C21H21NO4/c1-13-16-12-19(25-3)18(24-2)10-14(16)8-9-22(13)21(23)20-11-15-6-4-5-7-17(15)26-20/h4-7,10-13H,8-9H2,1-3H3
InChIKeyQZFDXPGPHNZFJQ-UHFFFAOYSA-N
XLogP4.21
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of 1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 2843365) is 1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for 1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for 1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3ccccc3o1)CC2.
What is the InChIKey of 1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is QZFDXPGPHNZFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-16-12-19(25-3)18(24-2)10-14(16)8-9-22(13)21(23)20-11-15-6-4-5-7-17(15)26-20/h4-7,10-13H,8-9H2,1-3H3.
What are the key properties of 1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 351.40 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 2843365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).