1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone

C22H21NO5 — CID 3334786

IUPAC1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
SMILESCOc1c2c(cc3c1C(CC(=O)c1cc4ccccc4o1)N(C)CC3)OCO2
InChIInChI=1S/C22H21NO5/c1-23-8-7-14-10-19-21(27-12-26-19)22(25-2)20(14)15(23)11-16(24)18-9-13-5-3-4-6-17(13)28-18/h3-6,9-10,15H,7-8,11-12H2,1-2H3
InChIKeyDFXCHVQKSWZORX-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.97
Rot. Bonds4

About 1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone

1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone (PubChem CID 3334786) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
PubChem CID3334786
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
SMILESCOc1c2c(cc3c1C(CC(=O)c1cc4ccccc4o1)N(C)CC3)OCO2
InChIInChI=1S/C22H21NO5/c1-23-8-7-14-10-19-21(27-12-26-19)22(25-2)20(14)15(23)11-16(24)18-9-13-5-3-4-6-17(13)28-18/h3-6,9-10,15H,7-8,11-12H2,1-2H3
InChIKeyDFXCHVQKSWZORX-UHFFFAOYSA-N
XLogP3.97
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone (CID 3334786) is 1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone is COc1c2c(cc3c1C(CC(=O)c1cc4ccccc4o1)N(C)CC3)OCO2.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone?
The InChIKey is DFXCHVQKSWZORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-23-8-7-14-10-19-21(27-12-26-19)22(25-2)20(14)15(23)11-16(24)18-9-13-5-3-4-6-17(13)28-18/h3-6,9-10,15H,7-8,11-12H2,1-2H3.
What are the key properties of 1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone?
1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone has a molecular weight of 379.41 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone is sourced from PubChem (CID 3334786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).