[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone

C17H18FN3O4 — CID 97423051

IUPAC[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone
SMILESO=C(c1cocn1)N1CCC[C@]2(C[C@@H](Oc3ncccc3F)CO2)C1
InChIInChI=1S/C17H18FN3O4/c18-13-3-1-5-19-15(13)25-12-7-17(24-8-12)4-2-6-21(10-17)16(22)14-9-23-11-20-14/h1,3,5,9,11-12H,2,4,6-8,10H2/t12-,17+/m1/s1
InChIKeyJJUATWXSSWEAIQ-PXAZEXFGSA-N
MW347.35 g/mol
LogP2.05
Rot. Bonds3

About [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone

[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone (PubChem CID 97423051) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone
PubChem CID97423051
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone
SMILESO=C(c1cocn1)N1CCC[C@]2(C[C@@H](Oc3ncccc3F)CO2)C1
InChIInChI=1S/C17H18FN3O4/c18-13-3-1-5-19-15(13)25-12-7-17(24-8-12)4-2-6-21(10-17)16(22)14-9-23-11-20-14/h1,3,5,9,11-12H,2,4,6-8,10H2/t12-,17+/m1/s1
InChIKeyJJUATWXSSWEAIQ-PXAZEXFGSA-N
XLogP2.05
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone (CID 97423051) is [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone is O=C(c1cocn1)N1CCC[C@]2(C[C@@H](Oc3ncccc3F)CO2)C1.
What is the InChIKey of [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone?
The InChIKey is JJUATWXSSWEAIQ-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H18FN3O4/c18-13-3-1-5-19-15(13)25-12-7-17(24-8-12)4-2-6-21(10-17)16(22)14-9-23-11-20-14/h1,3,5,9,11-12H,2,4,6-8,10H2/t12-,17+/m1/s1.
What are the key properties of [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone?
[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone has a molecular weight of 347.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 97423051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).