9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C20H28N2O4 — CID 20522105

IUPAC9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cc2c(cc1C)OC(CCN1CCC3(CC1)CNC(=O)CO3)CO2
InChIInChI=1S/C20H28N2O4/c1-14-9-17-18(10-15(14)2)26-16(11-24-17)3-6-22-7-4-20(5-8-22)13-21-19(23)12-25-20/h9-10,16H,3-8,11-13H2,1-2H3,(H,21,23)
InChIKeyDWFKWOQEPTYYLX-UHFFFAOYSA-N
MW360.45 g/mol
LogP1.81
Rot. Bonds3

About 9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 20522105) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID20522105
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cc2c(cc1C)OC(CCN1CCC3(CC1)CNC(=O)CO3)CO2
InChIInChI=1S/C20H28N2O4/c1-14-9-17-18(10-15(14)2)26-16(11-24-17)3-6-22-7-4-20(5-8-22)13-21-19(23)12-25-20/h9-10,16H,3-8,11-13H2,1-2H3,(H,21,23)
InChIKeyDWFKWOQEPTYYLX-UHFFFAOYSA-N
XLogP1.81
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 20522105) is 9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cc1cc2c(cc1C)OC(CCN1CCC3(CC1)CNC(=O)CO3)CO2.
What is the InChIKey of 9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DWFKWOQEPTYYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14-9-17-18(10-15(14)2)26-16(11-24-17)3-6-22-7-4-20(5-8-22)13-21-19(23)12-25-20/h9-10,16H,3-8,11-13H2,1-2H3,(H,21,23).
What are the key properties of 9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 360.45 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 20522105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).