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

C16H19FN2O2S — CID 131692468

IUPAC(1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(N1CC2(CC(OCc3cccnc3)CS2)C1)C1(F)CC1
InChIInChI=1S/C16H19FN2O2S/c17-16(3-4-16)14(20)19-10-15(11-19)6-13(9-22-15)21-8-12-2-1-5-18-7-12/h1-2,5,7,13H,3-4,6,8-11H2
InChIKeyGPQULSGLLSGHKD-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.19
Rot. Bonds4

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

(1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 131692468) has the molecular formula C16H19FN2O2S and a molecular weight of 322.40 g/mol. Its IUPAC name is (1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID131692468
Molecular FormulaC16H19FN2O2S
Molecular Weight322.40 g/mol
Exact Mass322.12
IUPAC Name(1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(N1CC2(CC(OCc3cccnc3)CS2)C1)C1(F)CC1
InChIInChI=1S/C16H19FN2O2S/c17-16(3-4-16)14(20)19-10-15(11-19)6-13(9-22-15)21-8-12-2-1-5-18-7-12/h1-2,5,7,13H,3-4,6,8-11H2
InChIKeyGPQULSGLLSGHKD-UHFFFAOYSA-N
XLogP2.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-cyclopentyl-1-[(7S)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124795660
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-cyclopentyloxy-1-[(7R)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124785892
2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131648004
(5-methylfuran-2-yl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 133141659
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
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
(7R)-N,N-dimethyl-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-sulfonamide
CID 124805254
2-(cyclobutylmethyl)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677421
2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155862399

Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone (CID 131692468) is (1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone is O=C(N1CC2(CC(OCc3cccnc3)CS2)C1)C1(F)CC1.
What is the InChIKey of (1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is GPQULSGLLSGHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c17-16(3-4-16)14(20)19-10-15(11-19)6-13(9-22-15)21-8-12-2-1-5-18-7-12/h1-2,5,7,13H,3-4,6,8-11H2.
What are the key properties of (1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
(1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 322.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 131692468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).