2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone

C20H21FN2O2S — CID 131648004

IUPAC2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CC2(CC(OCc3cccnc3)CS2)C1
InChIInChI=1S/C20H21FN2O2S/c21-17-5-1-3-15(7-17)8-19(24)23-13-20(14-23)9-18(12-26-20)25-11-16-4-2-6-22-10-16/h1-7,10,18H,8-9,11-14H2
InChIKeyZZVVQSFMBRFGAJ-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.07
Rot. Bonds5

About 2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone

2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone (PubChem CID 131648004) has the molecular formula C20H21FN2O2S and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
PubChem CID131648004
Molecular FormulaC20H21FN2O2S
Molecular Weight372.46 g/mol
Exact Mass372.13
IUPAC Name2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CC2(CC(OCc3cccnc3)CS2)C1
InChIInChI=1S/C20H21FN2O2S/c21-17-5-1-3-15(7-17)8-19(24)23-13-20(14-23)9-18(12-26-20)25-11-16-4-2-6-22-10-16/h1-7,10,18H,8-9,11-14H2
InChIKeyZZVVQSFMBRFGAJ-UHFFFAOYSA-N
XLogP3.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone with MolForge

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Related Compounds

2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124792985
2-cyclopentyl-1-[(7S)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124795660
2-cyclopentyloxy-1-[(7R)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124785892
(1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131692468
3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 155861249
2-methyl-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677285
[(7R)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
CID 124791489
2-phenyl-1-[(7R)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124790921
(5-methylfuran-2-yl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 133141659
2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155862399
1,3-oxazol-4-yl-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155860193
(1-methylindol-5-yl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131692170

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone (CID 131648004) is 2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone is O=C(Cc1cccc(F)c1)N1CC2(CC(OCc3cccnc3)CS2)C1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The InChIKey is ZZVVQSFMBRFGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c21-17-5-1-3-15(7-17)8-19(24)23-13-20(14-23)9-18(12-26-20)25-11-16-4-2-6-22-10-16/h1-7,10,18H,8-9,11-14H2.
What are the key properties of 2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone has a molecular weight of 372.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone is sourced from PubChem (CID 131648004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).