(6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile

C15H22FN5O — CID 124728614

IUPAC(6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
SMILESN#C[C@H]1N(Cc2ncnn2CCF)CCC[C@]12CCCCO2
InChIInChI=1S/C15H22FN5O/c16-6-8-21-14(18-12-19-21)11-20-7-3-5-15(13(20)10-17)4-1-2-9-22-15/h12-13H,1-9,11H2/t13-,15-/m1/s1
InChIKeyFCIQDYRSNRIQDJ-UKRRQHHQSA-N
MW307.37 g/mol
LogP1.67
Rot. Bonds4

About (6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile

(6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile (PubChem CID 124728614) has the molecular formula C15H22FN5O and a molecular weight of 307.37 g/mol. Its IUPAC name is (6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile.

Molecular Properties

Compound Name(6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
PubChem CID124728614
Molecular FormulaC15H22FN5O
Molecular Weight307.37 g/mol
Exact Mass307.18
IUPAC Name(6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
SMILESN#C[C@H]1N(Cc2ncnn2CCF)CCC[C@]12CCCCO2
InChIInChI=1S/C15H22FN5O/c16-6-8-21-14(18-12-19-21)11-20-7-3-5-15(13(20)10-17)4-1-2-9-22-15/h12-13H,1-9,11H2/t13-,15-/m1/s1
InChIKeyFCIQDYRSNRIQDJ-UKRRQHHQSA-N
XLogP1.67
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
CID 121536646
2-Cyclohexyl-4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]morpholine
CID 121536632
(6R,7S)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
CID 124728612
(6S,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
CID 124728613
(6S,7S)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
CID 124728615
(2R)-2-cyclohexyl-4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]morpholine
CID 124735984
(2S)-2-cyclohexyl-4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]morpholine
CID 124735985

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile?
The IUPAC name of (6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile (CID 124728614) is (6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile.
What is the SMILES notation for (6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile?
The canonical SMILES for (6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile is N#C[C@H]1N(Cc2ncnn2CCF)CCC[C@]12CCCCO2.
What is the InChIKey of (6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile?
The InChIKey is FCIQDYRSNRIQDJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H22FN5O/c16-6-8-21-14(18-12-19-21)11-20-7-3-5-15(13(20)10-17)4-1-2-9-22-15/h12-13H,1-9,11H2/t13-,15-/m1/s1.
What are the key properties of (6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile?
(6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile has a molecular weight of 307.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-8-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile is sourced from PubChem (CID 124728614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).