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

C20H21FN2O2S — CID 124792985

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

2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone (PubChem CID 124792985) has the molecular formula C20H21FN2O2S and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
• PubChem CID: 124792985
• Molecular Formula: C20H21FN2O2S
• Molecular Weight: 372.46 g/mol
• Exact Mass: 372.13
• IUPAC Name: 2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
• SMILES: O=C(Cc1cccc(F)c1)N1CC2(C[C@H](OCc3ccccn3)CS2)C1
• InChI: InChI=1S/C20H21FN2O2S/c21-16-5-3-4-15(8-16)9-19(24)23-13-20(14-23)10-18(12-26-20)25-11-17-6-1-2-7-22-17/h1-8,18H,9-14H2/t18-/m0/s1
• InChIKey: LKJIRQDOTSXNPU-SFHVURJKSA-N
• XLogP: 3.07
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.46
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?

The IUPAC name of 2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone (CID 124792985) is 2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone.

What is the SMILES notation for 2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?

The canonical SMILES for 2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone is O=C(Cc1cccc(F)c1)N1CC2(C[C@H](OCc3ccccn3)CS2)C1.

What is the InChIKey of 2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?

The InChIKey is LKJIRQDOTSXNPU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c21-16-5-3-4-15(8-16)9-19(24)23-13-20(14-23)10-18(12-26-20)25-11-17-6-1-2-7-22-17/h1-8,18H,9-14H2/t18-/m0/s1.

What are the key properties of 2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?

2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-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-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone is sourced from PubChem (CID 124792985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).