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

C18H19FN4O3 — CID 97419632

IUPAC[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CCC[C@]2(C[C@@H](Oc3ncccc3F)CO2)C1
InChIInChI=1S/C18H19FN4O3/c19-14-3-1-6-21-16(14)26-13-9-18(25-10-13)5-2-8-23(11-18)17(24)15-4-7-20-12-22-15/h1,3-4,6-7,12-13H,2,5,8-11H2/t13-,18+/m1/s1
InChIKeyLIGIAAAJHLNMTH-ACJLOTCBSA-N
MW358.37 g/mol
LogP1.85
Rot. Bonds3

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

[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone (PubChem CID 97419632) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone
PubChem CID97419632
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CCC[C@]2(C[C@@H](Oc3ncccc3F)CO2)C1
InChIInChI=1S/C18H19FN4O3/c19-14-3-1-6-21-16(14)26-13-9-18(25-10-13)5-2-8-23(11-18)17(24)15-4-7-20-12-22-15/h1,3-4,6-7,12-13H,2,5,8-11H2/t13-,18+/m1/s1
InChIKeyLIGIAAAJHLNMTH-ACJLOTCBSA-N
XLogP1.85
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022408
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97477596
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837773
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021767
1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one
CID 155875338
1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 155876509
pyridin-2-yl-[(3S,5R)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97371619
[(3R,5R)-3-(2-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazin-2-ylmethanone
CID 110141838
[(3R,5R)-3-(2-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-3-ylmethanone
CID 110138846
3-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-7-azaspiro[4.4]nonane-7-carbonyl]-1-methylpyridin-2-one
CID 155871831
pyridin-4-yl-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97409098
pyridin-4-yl-[(3S,5R)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97409097

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]-pyrimidin-4-ylmethanone?
The IUPAC name of [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone (CID 97419632) is [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone is O=C(c1ccncn1)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]-pyrimidin-4-ylmethanone?
The InChIKey is LIGIAAAJHLNMTH-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H19FN4O3/c19-14-3-1-6-21-16(14)26-13-9-18(25-10-13)5-2-8-23(11-18)17(24)15-4-7-20-12-22-15/h1,3-4,6-7,12-13H,2,5,8-11H2/t13-,18+/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]-pyrimidin-4-ylmethanone?
[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone has a molecular weight of 358.37 g/mol, XLogP of 1.85, 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]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97419632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).