(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane

C18H23FN4O2 — CID 97419787

IUPAC(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
SMILESCn1cc(CN2CCC[C@]3(C[C@H](Oc4ncccc4F)CO3)C2)cn1
InChIInChI=1S/C18H23FN4O2/c1-22-10-14(9-21-22)11-23-7-3-5-18(13-23)8-15(12-24-18)25-17-16(19)4-2-6-20-17/h2,4,6,9-10,15H,3,5,7-8,11-13H2,1H3/t15-,18-/m0/s1
InChIKeyYEUYHZGWOAXYSN-YJBOKZPZSA-N
MW346.41 g/mol
LogP2.16
Rot. Bonds4

About (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane

(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97419787) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
PubChem CID97419787
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
SMILESCn1cc(CN2CCC[C@]3(C[C@H](Oc4ncccc4F)CO3)C2)cn1
InChIInChI=1S/C18H23FN4O2/c1-22-10-14(9-21-22)11-23-7-3-5-18(13-23)8-15(12-24-18)25-17-16(19)4-2-6-20-17/h2,4,6,9-10,15H,3,5,7-8,11-13H2,1H3/t15-,18-/m0/s1
InChIKeyYEUYHZGWOAXYSN-YJBOKZPZSA-N
XLogP2.16
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane (CID 97419787) is (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane is Cn1cc(CN2CCC[C@]3(C[C@H](Oc4ncccc4F)CO3)C2)cn1.
What is the InChIKey of (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is YEUYHZGWOAXYSN-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-22-10-14(9-21-22)11-23-7-3-5-18(13-23)8-15(12-24-18)25-17-16(19)4-2-6-20-17/h2,4,6,9-10,15H,3,5,7-8,11-13H2,1H3/t15-,18-/m0/s1.
What are the key properties of (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 346.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97419787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).