2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C20H21FN2O2S — CID 121186388

IUPAC2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C20H21FN2O2S/c21-14-1-5-19(6-2-14)26-13-20(24)23-15-3-4-16(23)12-18(11-15)25-17-7-9-22-10-8-17/h1-2,5-10,15-16,18H,3-4,11-13H2
InChIKeySPQXCQGKZDUKBI-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.91
Rot. Bonds5

About 2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 121186388) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID121186388
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C20H21FN2O2S/c21-14-1-5-19(6-2-14)26-13-20(24)23-15-3-4-16(23)12-18(11-15)25-17-7-9-22-10-8-17/h1-2,5-10,15-16,18H,3-4,11-13H2
InChIKeySPQXCQGKZDUKBI-UHFFFAOYSA-N
XLogP3.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 121186388) is 2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is O=C(CSc1ccc(F)cc1)N1C2CCC1CC(Oc1ccncc1)C2.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is SPQXCQGKZDUKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c21-14-1-5-19(6-2-14)26-13-20(24)23-15-3-4-16(23)12-18(11-15)25-17-7-9-22-10-8-17/h1-2,5-10,15-16,18H,3-4,11-13H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 372.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 121186388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).