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

C21H21NO4 — CID 4750128

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1oc3ccccc3c1C)CC2
InChIInChI=1S/C21H21NO4/c1-13-16-6-4-5-7-17(16)26-20(13)21(23)22-9-8-14-10-18(24-2)19(25-3)11-15(14)12-22/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyMYLPCHWMEVGOKV-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.96
Rot. Bonds3

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

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 4750128) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID4750128
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1oc3ccccc3c1C)CC2
InChIInChI=1S/C21H21NO4/c1-13-16-6-4-5-7-17(16)26-20(13)21(23)22-9-8-14-10-18(24-2)19(25-3)11-15(14)12-22/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyMYLPCHWMEVGOKV-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone (CID 4750128) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1oc3ccccc3c1C)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is MYLPCHWMEVGOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-16-6-4-5-7-17(16)26-20(13)21(23)22-9-8-14-10-18(24-2)19(25-3)11-15(14)12-22/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 351.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 4750128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).