8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one

C21H28F2N2O4 — CID 131657593

IUPAC8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one
SMILESCOCCN1CCCC2(CN(Cc3ccc4c(c3)OCCO4)CC(F)(F)C2)C1=O
InChIInChI=1S/C21H28F2N2O4/c1-27-8-7-25-6-2-5-20(19(25)26)13-21(22,23)15-24(14-20)12-16-3-4-17-18(11-16)29-10-9-28-17/h3-4,11H,2,5-10,12-15H2,1H3
InChIKeyLPKBEOKNQOCQRI-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.55
Rot. Bonds5

About 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one

8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 131657593) has the molecular formula C21H28F2N2O4 and a molecular weight of 410.46 g/mol. Its IUPAC name is 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID131657593
Molecular FormulaC21H28F2N2O4
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Name8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one
SMILESCOCCN1CCCC2(CN(Cc3ccc4c(c3)OCCO4)CC(F)(F)C2)C1=O
InChIInChI=1S/C21H28F2N2O4/c1-27-8-7-25-6-2-5-20(19(25)26)13-21(22,23)15-24(14-20)12-16-3-4-17-18(11-16)29-10-9-28-17/h3-4,11H,2,5-10,12-15H2,1H3
InChIKeyLPKBEOKNQOCQRI-UHFFFAOYSA-N
XLogP2.55
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
CID 56755449
9-[(1,5-dimethylpyrazol-4-yl)methyl]-7,7-difluoro-2-(2-methoxyethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131694468
(5R)-2-[(2,5-difluorophenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42377378
1-[2-(1,3-benzodioxol-5-yl)acetyl]-9-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162631408
8-(3-ethoxythiophene-2-carbonyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 131661241
2-[2-(4-fluorophenoxy)ethyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72861946
(5S)-2-[2-(4-fluorophenoxy)ethyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97119601
7,7-difluoro-9-[[4-(hydroxymethyl)phenyl]methyl]-2-methyl-2,9-diazaspiro[4.5]decan-1-one
CID 131694475
(5S)-2-(2-methoxyethyl)-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97489875
2-[(2-chlorophenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45200677
(5R)-7-(2-methoxyethyl)-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 136818945
2-(5-fluoro-2-pyridinyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72907338

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one (CID 131657593) is 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one is COCCN1CCCC2(CN(Cc3ccc4c(c3)OCCO4)CC(F)(F)C2)C1=O.
What is the InChIKey of 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is LPKBEOKNQOCQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O4/c1-27-8-7-25-6-2-5-20(19(25)26)13-21(22,23)15-24(14-20)12-16-3-4-17-18(11-16)29-10-9-28-17/h3-4,11H,2,5-10,12-15H2,1H3.
What are the key properties of 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one?
8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 410.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10,10-difluoro-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 131657593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).