8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one

C17H24F3N5O2 — CID 146279241

IUPAC8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCN(C3CCCN(c4nc(C(F)(F)F)no4)CC3)CC2)CN1
InChIInChI=1S/C17H24F3N5O2/c18-17(19,20)14-22-15(27-23-14)25-6-1-2-12(3-7-25)24-8-4-16(5-9-24)10-13(26)21-11-16/h12H,1-11H2,(H,21,26)
InChIKeyNFOCDEOOKHQVLO-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.05
Rot. Bonds2

About 8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one

8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 146279241) has the molecular formula C17H24F3N5O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID146279241
Molecular FormulaC17H24F3N5O2
Molecular Weight387.41 g/mol
Exact Mass387.19
IUPAC Name8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCN(C3CCCN(c4nc(C(F)(F)F)no4)CC3)CC2)CN1
InChIInChI=1S/C17H24F3N5O2/c18-17(19,20)14-22-15(27-23-14)25-6-1-2-12(3-7-25)24-8-4-16(5-9-24)10-13(26)21-11-16/h12H,1-11H2,(H,21,26)
InChIKeyNFOCDEOOKHQVLO-UHFFFAOYSA-N
XLogP2.05
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3-cyclopentylpropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 50953125
[(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol
CID 146279260
8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decan-3-one
CID 50968620
N-cyclopropyl-1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-amine
CID 67641517
1-[(1S,5R)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride
CID 175782206
tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate
CID 147455497
(5S)-7-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-2,7-diazaspiro[4.5]decan-3-one
CID 164641516
(3S,4R)-1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoro-N-methylpiperidin-4-amine
CID 71276167
N-tert-butyl-1-[(1R,5R)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide
CID 171600992
1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 126899475
2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid
CID 172915591
N-tert-butyl-1-[(1R,5R)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrochloride
CID 171600997

Frequently Asked Questions

What is the IUPAC name of 8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one (CID 146279241) is 8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one is O=C1CC2(CCN(C3CCCN(c4nc(C(F)(F)F)no4)CC3)CC2)CN1.
What is the InChIKey of 8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is NFOCDEOOKHQVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O2/c18-17(19,20)14-22-15(27-23-14)25-6-1-2-12(3-7-25)24-8-4-16(5-9-24)10-13(26)21-11-16/h12H,1-11H2,(H,21,26).
What are the key properties of 8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one?
8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 387.41 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 146279241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).