1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone

C17H19NO5 — CID 71963937

IUPAC1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
SMILESCOc1cc2c(cc1OC)C(=CC(=O)C1=COCCO1)NCC2
InChIInChI=1S/C17H19NO5/c1-20-15-7-11-3-4-18-13(12(11)8-16(15)21-2)9-14(19)17-10-22-5-6-23-17/h7-10,18H,3-6H2,1-2H3
InChIKeyHVZMZBSBRZXKRX-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.65
Rot. Bonds4

About 1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone

1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone (PubChem CID 71963937) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
PubChem CID71963937
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
SMILESCOc1cc2c(cc1OC)C(=CC(=O)C1=COCCO1)NCC2
InChIInChI=1S/C17H19NO5/c1-20-15-7-11-3-4-18-13(12(11)8-16(15)21-2)9-14(19)17-10-22-5-6-23-17/h7-10,18H,3-6H2,1-2H3
InChIKeyHVZMZBSBRZXKRX-UHFFFAOYSA-N
XLogP1.65
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone (CID 71963937) is 1-(2,3-dihydro-1,4-dioxin-5-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-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone is COc1cc2c(cc1OC)C(=CC(=O)C1=COCCO1)NCC2.
What is the InChIKey of 1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone?
The InChIKey is HVZMZBSBRZXKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-20-15-7-11-3-4-18-13(12(11)8-16(15)21-2)9-14(19)17-10-22-5-6-23-17/h7-10,18H,3-6H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone?
1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone has a molecular weight of 317.34 g/mol, XLogP of 1.65, 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-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 71963937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).