2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide

C22H30F2N2O3 — CID 126464199

IUPAC2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
SMILESCC(C)CC(=O)N1CCC2(CCC(CNC(=O)Cc3cccc(F)c3F)O2)CC1
InChIInChI=1S/C22H30F2N2O3/c1-15(2)12-20(28)26-10-8-22(9-11-26)7-6-17(29-22)14-25-19(27)13-16-4-3-5-18(23)21(16)24/h3-5,15,17H,6-14H2,1-2H3,(H,25,27)
InChIKeyDPCSJVXLUJOCFY-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.21
Rot. Bonds6

About 2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide

2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide (PubChem CID 126464199) has the molecular formula C22H30F2N2O3 and a molecular weight of 408.49 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
PubChem CID126464199
Molecular FormulaC22H30F2N2O3
Molecular Weight408.49 g/mol
Exact Mass408.22
IUPAC Name2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
SMILESCC(C)CC(=O)N1CCC2(CCC(CNC(=O)Cc3cccc(F)c3F)O2)CC1
InChIInChI=1S/C22H30F2N2O3/c1-15(2)12-20(28)26-10-8-22(9-11-26)7-6-17(29-22)14-25-19(27)13-16-4-3-5-18(23)21(16)24/h3-5,15,17H,6-14H2,1-2H3,(H,25,27)
InChIKeyDPCSJVXLUJOCFY-UHFFFAOYSA-N
XLogP3.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?
The IUPAC name of 2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide (CID 126464199) is 2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?
The canonical SMILES for 2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide is CC(C)CC(=O)N1CCC2(CCC(CNC(=O)Cc3cccc(F)c3F)O2)CC1.
What is the InChIKey of 2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?
The InChIKey is DPCSJVXLUJOCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N2O3/c1-15(2)12-20(28)26-10-8-22(9-11-26)7-6-17(29-22)14-25-19(27)13-16-4-3-5-18(23)21(16)24/h3-5,15,17H,6-14H2,1-2H3,(H,25,27).
What are the key properties of 2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?
2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide has a molecular weight of 408.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide is sourced from PubChem (CID 126464199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).