6-oxa-9-azaspiro[4.5]decan-9-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone

C17H16F3N3O4 — CID 170354978

IUPAC6-oxa-9-azaspiro[4.5]decan-9-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(CCCC2)C1
InChIInChI=1S/C17H16F3N3O4/c18-10-7-9(11(19)13(24)12(10)20)15-21-14(22-27-15)16(25)23-5-6-26-17(8-23)3-1-2-4-17/h7,24H,1-6,8H2
InChIKeyIBNASDPHFMCIOE-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.64
Rot. Bonds2

About 6-oxa-9-azaspiro[4.5]decan-9-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone

6-oxa-9-azaspiro[4.5]decan-9-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone (PubChem CID 170354978) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 6-oxa-9-azaspiro[4.5]decan-9-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone.

Molecular Properties

Compound Name6-oxa-9-azaspiro[4.5]decan-9-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
PubChem CID170354978
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name6-oxa-9-azaspiro[4.5]decan-9-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(CCCC2)C1
InChIInChI=1S/C17H16F3N3O4/c18-10-7-9(11(19)13(24)12(10)20)15-21-14(22-27-15)16(25)23-5-6-26-17(8-23)3-1-2-4-17/h7,24H,1-6,8H2
InChIKeyIBNASDPHFMCIOE-UHFFFAOYSA-N
XLogP2.64
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.64
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 6-oxa-9-azaspiro[4.5]decan-9-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The IUPAC name of 6-oxa-9-azaspiro[4.5]decan-9-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone (CID 170354978) is 6-oxa-9-azaspiro[4.5]decan-9-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone.
What is the SMILES notation for 6-oxa-9-azaspiro[4.5]decan-9-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The canonical SMILES for 6-oxa-9-azaspiro[4.5]decan-9-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(CCCC2)C1.
What is the InChIKey of 6-oxa-9-azaspiro[4.5]decan-9-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The InChIKey is IBNASDPHFMCIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c18-10-7-9(11(19)13(24)12(10)20)15-21-14(22-27-15)16(25)23-5-6-26-17(8-23)3-1-2-4-17/h7,24H,1-6,8H2.
What are the key properties of 6-oxa-9-azaspiro[4.5]decan-9-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
6-oxa-9-azaspiro[4.5]decan-9-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone has a molecular weight of 383.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxa-9-azaspiro[4.5]decan-9-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone is sourced from PubChem (CID 170354978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).