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

C21H21NO5 — CID 4965723

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
SMILESCOc1cc2c(cc1OC)C(=CC(=O)c1ccc3c(c1)OCCO3)NCC2
InChIInChI=1S/C21H21NO5/c1-24-19-9-13-5-6-22-16(15(13)11-20(19)25-2)12-17(23)14-3-4-18-21(10-14)27-8-7-26-18/h3-4,9-12,22H,5-8H2,1-2H3
InChIKeyIIVAIXBXETZHDO-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.84
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone (PubChem CID 4965723) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
PubChem CID4965723
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
SMILESCOc1cc2c(cc1OC)C(=CC(=O)c1ccc3c(c1)OCCO3)NCC2
InChIInChI=1S/C21H21NO5/c1-24-19-9-13-5-6-22-16(15(13)11-20(19)25-2)12-17(23)14-3-4-18-21(10-14)27-8-7-26-18/h3-4,9-12,22H,5-8H2,1-2H3
InChIKeyIIVAIXBXETZHDO-UHFFFAOYSA-N
XLogP2.84
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 71963937
(2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 6532857
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone
CID 4909470
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone
CID 4903331
(1Z)-1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
CID 6236084
1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
CID 4966710
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 5340533
2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline
CID 5377790
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 7515461
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 73386196
2,3-dihydro-1,4-benzodioxin-6-yl-(3-methoxythiophen-2-yl)methanone
CID 81127963

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone (CID 4965723) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone is COc1cc2c(cc1OC)C(=CC(=O)c1ccc3c(c1)OCCO3)NCC2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone?
The InChIKey is IIVAIXBXETZHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-24-19-9-13-5-6-22-16(15(13)11-20(19)25-2)12-17(23)14-3-4-18-21(10-14)27-8-7-26-18/h3-4,9-12,22H,5-8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone has a molecular weight of 367.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 4965723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).