5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone

C16H14F3N3O4 — CID 170355040

IUPAC5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
SMILESO=C(c1noc(-c2cc(F)c(F)c(O)c2F)n1)N1CCOC2(CCC2)C1
InChIInChI=1S/C16H14F3N3O4/c17-9-6-8(10(18)12(23)11(9)19)14-20-13(21-26-14)15(24)22-4-5-25-16(7-22)2-1-3-16/h6,23H,1-5,7H2
InChIKeyHIIKSCNEVRTUHD-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.25
Rot. Bonds2

About 5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone

5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone (PubChem CID 170355040) has the molecular formula C16H14F3N3O4 and a molecular weight of 369.30 g/mol. Its IUPAC name is 5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone.

Molecular Properties

Compound Name5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
PubChem CID170355040
Molecular FormulaC16H14F3N3O4
Molecular Weight369.30 g/mol
Exact Mass369.09
IUPAC Name5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
SMILESO=C(c1noc(-c2cc(F)c(F)c(O)c2F)n1)N1CCOC2(CCC2)C1
InChIInChI=1S/C16H14F3N3O4/c17-9-6-8(10(18)12(23)11(9)19)14-20-13(21-26-14)15(24)22-4-5-25-16(7-22)2-1-3-16/h6,23H,1-5,7H2
InChIKeyHIIKSCNEVRTUHD-UHFFFAOYSA-N
XLogP2.25
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The IUPAC name of 5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone (CID 170355040) is 5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone.
What is the SMILES notation for 5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The canonical SMILES for 5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone is O=C(c1noc(-c2cc(F)c(F)c(O)c2F)n1)N1CCOC2(CCC2)C1.
What is the InChIKey of 5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The InChIKey is HIIKSCNEVRTUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4/c17-9-6-8(10(18)12(23)11(9)19)14-20-13(21-26-14)15(24)22-4-5-25-16(7-22)2-1-3-16/h6,23H,1-5,7H2.
What are the key properties of 5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone has a molecular weight of 369.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxa-8-azaspiro[3.5]nonan-8-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone is sourced from PubChem (CID 170355040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).