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

C18H19FN4O3 — CID 97419640

IUPAC[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCC[C@]2(C[C@@H](Oc3ncccc3F)CO2)C1
InChIInChI=1S/C18H19FN4O3/c19-14-4-1-6-22-16(14)26-13-10-18(25-11-13)5-2-9-23(12-18)17(24)15-20-7-3-8-21-15/h1,3-4,6-8,13H,2,5,9-12H2/t13-,18+/m1/s1
InChIKeyWZPQBNFGOLUBDY-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-2-ylmethanone

[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone (PubChem CID 97419640) 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-2-ylmethanone.

Molecular Properties

Compound Name[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone
PubChem CID97419640
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-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCC[C@]2(C[C@@H](Oc3ncccc3F)CO2)C1
InChIInChI=1S/C18H19FN4O3/c19-14-4-1-6-22-16(14)26-13-10-18(25-11-13)5-2-9-23(12-18)17(24)15-20-7-3-8-21-15/h1,3-4,6-8,13H,2,5,9-12H2/t13-,18+/m1/s1
InChIKeyWZPQBNFGOLUBDY-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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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-2-ylmethanone?
The IUPAC name of [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone (CID 97419640) is [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-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-2-ylmethanone?
The canonical SMILES for [(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)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-2-ylmethanone?
The InChIKey is WZPQBNFGOLUBDY-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H19FN4O3/c19-14-4-1-6-22-16(14)26-13-10-18(25-11-13)5-2-9-23(12-18)17(24)15-20-7-3-8-21-15/h1,3-4,6-8,13H,2,5,9-12H2/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-2-ylmethanone?
[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-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-2-ylmethanone is sourced from PubChem (CID 97419640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).