8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one

C14H20F2N4O2 — CID 164641972

IUPAC8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one
SMILESCN1C(=O)COC12CCN(Cc1nccn1CC(F)F)CC2
InChIInChI=1S/C14H20F2N4O2/c1-18-13(21)10-22-14(18)2-5-19(6-3-14)9-12-17-4-7-20(12)8-11(15)16/h4,7,11H,2-3,5-6,8-10H2,1H3
InChIKeyJKHQSRHTTCGSGG-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.93
Rot. Bonds4

About 8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one

8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 164641972) has the molecular formula C14H20F2N4O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one
PubChem CID164641972
Molecular FormulaC14H20F2N4O2
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Name8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one
SMILESCN1C(=O)COC12CCN(Cc1nccn1CC(F)F)CC2
InChIInChI=1S/C14H20F2N4O2/c1-18-13(21)10-22-14(18)2-5-19(6-3-14)9-12-17-4-7-20(12)8-11(15)16/h4,7,11H,2-3,5-6,8-10H2,1H3
InChIKeyJKHQSRHTTCGSGG-UHFFFAOYSA-N
XLogP0.93
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one (CID 164641972) is 8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one is CN1C(=O)COC12CCN(Cc1nccn1CC(F)F)CC2.
What is the InChIKey of 8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is JKHQSRHTTCGSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O2/c1-18-13(21)10-22-14(18)2-5-19(6-3-14)9-12-17-4-7-20(12)8-11(15)16/h4,7,11H,2-3,5-6,8-10H2,1H3.
What are the key properties of 8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one?
8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 314.34 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 164641972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).