[(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone

C21H26FN3O3 — CID 110142025

IUPAC[(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
SMILESCC(C)n1nccc1C(=O)N1CCC[C@]2(C[C@@H](Oc3ccc(F)cc3)CO2)C1
InChIInChI=1S/C21H26FN3O3/c1-15(2)25-19(8-10-23-25)20(26)24-11-3-9-21(14-24)12-18(13-27-21)28-17-6-4-16(22)5-7-17/h4-8,10,15,18H,3,9,11-14H2,1-2H3/t18-,21+/m1/s1
InChIKeyAUQUKSBWDVIIEW-NQIIRXRSSA-N
MW387.46 g/mol
LogP3.45
Rot. Bonds4

About [(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone

[(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone (PubChem CID 110142025) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is [(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
PubChem CID110142025
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name[(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
SMILESCC(C)n1nccc1C(=O)N1CCC[C@]2(C[C@@H](Oc3ccc(F)cc3)CO2)C1
InChIInChI=1S/C21H26FN3O3/c1-15(2)25-19(8-10-23-25)20(26)24-11-3-9-21(14-24)12-18(13-27-21)28-17-6-4-16(22)5-7-17/h4-8,10,15,18H,3,9,11-14H2,1-2H3/t18-,21+/m1/s1
InChIKeyAUQUKSBWDVIIEW-NQIIRXRSSA-N
XLogP3.45
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone (CID 110142025) is [(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone is CC(C)n1nccc1C(=O)N1CCC[C@]2(C[C@@H](Oc3ccc(F)cc3)CO2)C1.
What is the InChIKey of [(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone?
The InChIKey is AUQUKSBWDVIIEW-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-15(2)25-19(8-10-23-25)20(26)24-11-3-9-21(14-24)12-18(13-27-21)28-17-6-4-16(22)5-7-17/h4-8,10,15,18H,3,9,11-14H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of [(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone?
[(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone has a molecular weight of 387.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-propan-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 110142025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).