[9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate

C20H22F4N2O3 — CID 90068425

IUPAC[9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
SMILESO=C(OC1CC2COCC(C1)N2CCF)c1cn(CC(F)F)c2ccc(F)cc12
InChIInChI=1S/C20H22F4N2O3/c21-3-4-26-13-6-15(7-14(26)11-28-10-13)29-20(27)17-8-25(9-19(23)24)18-2-1-12(22)5-16(17)18/h1-2,5,8,13-15,19H,3-4,6-7,9-11H2
InChIKeyNLNNITSRTCZBMV-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.40
Rot. Bonds6

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

[9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate (PubChem CID 90068425) has the molecular formula C20H22F4N2O3 and a molecular weight of 414.40 g/mol. Its IUPAC name is [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate.

Molecular Properties

Compound Name[9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
PubChem CID90068425
Molecular FormulaC20H22F4N2O3
Molecular Weight414.40 g/mol
Exact Mass414.16
IUPAC Name[9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
SMILESO=C(OC1CC2COCC(C1)N2CCF)c1cn(CC(F)F)c2ccc(F)cc12
InChIInChI=1S/C20H22F4N2O3/c21-3-4-26-13-6-15(7-14(26)11-28-10-13)29-20(27)17-8-25(9-19(23)24)18-2-1-12(22)5-16(17)18/h1-2,5,8,13-15,19H,3-4,6-7,9-11H2
InChIKeyNLNNITSRTCZBMV-UHFFFAOYSA-N
XLogP3.40
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.40
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] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The IUPAC name of [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate (CID 90068425) is [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate.
What is the SMILES notation for [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The canonical SMILES for [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate is O=C(OC1CC2COCC(C1)N2CCF)c1cn(CC(F)F)c2ccc(F)cc12.
What is the InChIKey of [9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The InChIKey is NLNNITSRTCZBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O3/c21-3-4-26-13-6-15(7-14(26)11-28-10-13)29-20(27)17-8-25(9-19(23)24)18-2-1-12(22)5-16(17)18/h1-2,5,8,13-15,19H,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] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
[9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate has a molecular weight of 414.40 g/mol, XLogP of 3.40, 6 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] 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate is sourced from PubChem (CID 90068425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).