[9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate

C20H21F5N2O3 — CID 118436222

IUPAC[9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
SMILESO=C(OC1CC2COCC(C1)N2CCF)c1cn(CC(F)(F)F)c2ccc(F)cc12
InChIInChI=1S/C20H21F5N2O3/c21-3-4-27-13-6-15(7-14(27)10-29-9-13)30-19(28)17-8-26(11-20(23,24)25)18-2-1-12(22)5-16(17)18/h1-2,5,8,13-15H,3-4,6-7,9-11H2
InChIKeyOSICXRMSIOVCIV-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.70
Rot. Bonds5

About [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate

[9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate (PubChem CID 118436222) has the molecular formula C20H21F5N2O3 and a molecular weight of 432.39 g/mol. Its IUPAC name is [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name[9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
PubChem CID118436222
Molecular FormulaC20H21F5N2O3
Molecular Weight432.39 g/mol
Exact Mass432.15
IUPAC Name[9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
SMILESO=C(OC1CC2COCC(C1)N2CCF)c1cn(CC(F)(F)F)c2ccc(F)cc12
InChIInChI=1S/C20H21F5N2O3/c21-3-4-27-13-6-15(7-14(27)10-29-9-13)30-19(28)17-8-26(11-20(23,24)25)18-2-1-12(22)5-16(17)18/h1-2,5,8,13-15H,3-4,6-7,9-11H2
InChIKeyOSICXRMSIOVCIV-UHFFFAOYSA-N
XLogP3.70
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The IUPAC name of [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate (CID 118436222) is [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate.
What is the SMILES notation for [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The canonical SMILES for [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate is O=C(OC1CC2COCC(C1)N2CCF)c1cn(CC(F)(F)F)c2ccc(F)cc12.
What is the InChIKey of [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
The InChIKey is OSICXRMSIOVCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N2O3/c21-3-4-27-13-6-15(7-14(27)10-29-9-13)30-19(28)17-8-26(11-20(23,24)25)18-2-1-12(22)5-16(17)18/h1-2,5,8,13-15H,3-4,6-7,9-11H2.
What are the key properties of [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate?
[9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate has a molecular weight of 432.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 118436222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).