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

C21H23NO5 — CID 2836301

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)C1COc3ccccc3O1)CC2
InChIInChI=1S/C21H23NO5/c1-13-15-11-19(25-3)18(24-2)10-14(15)8-9-22(13)21(23)20-12-26-16-6-4-5-7-17(16)27-20/h4-7,10-11,13,20H,8-9,12H2,1-3H3
InChIKeyKIMYOWVJMVXTEI-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.99
Rot. Bonds3

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

2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 2836301) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID2836301
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)C1COc3ccccc3O1)CC2
InChIInChI=1S/C21H23NO5/c1-13-15-11-19(25-3)18(24-2)10-14(15)8-9-22(13)21(23)20-12-26-16-6-4-5-7-17(16)27-20/h4-7,10-11,13,20H,8-9,12H2,1-3H3
InChIKeyKIMYOWVJMVXTEI-UHFFFAOYSA-N
XLogP2.99
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 2836301) is 2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)C(C)N(C(=O)C1COc3ccccc3O1)CC2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is KIMYOWVJMVXTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-13-15-11-19(25-3)18(24-2)10-14(15)8-9-22(13)21(23)20-12-26-16-6-4-5-7-17(16)27-20/h4-7,10-11,13,20H,8-9,12H2,1-3H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 369.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 2836301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).