[(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate

C19H22F2N2O3 — CID 118436704

IUPAC[(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate
SMILES[2H]C([2H])([2H])N1[C@@H]2COC[C@H]1CC(OC(=O)c1cn(CC(F)F)c3ccccc13)C2
InChIInChI=1S/C19H22F2N2O3/c1-22-12-6-14(7-13(22)11-25-10-12)26-19(24)16-8-23(9-18(20)21)17-5-3-2-4-15(16)17/h2-5,8,12-14,18H,6-7,9-11H2,1H3/t12-,13+,14?/i1D3
InChIKeyXFUGHWCGGHELQB-LRFOJQCBSA-N
MW367.41 g/mol
LogP2.92
Rot. Bonds5

About [(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate

[(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate (PubChem CID 118436704) has the molecular formula C19H22F2N2O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is [(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate
PubChem CID118436704
Molecular FormulaC19H22F2N2O3
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name[(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate
SMILES[2H]C([2H])([2H])N1[C@@H]2COC[C@H]1CC(OC(=O)c1cn(CC(F)F)c3ccccc13)C2
InChIInChI=1S/C19H22F2N2O3/c1-22-12-6-14(7-13(22)11-25-10-12)26-19(24)16-8-23(9-18(20)21)17-5-3-2-4-15(16)17/h2-5,8,12-14,18H,6-7,9-11H2,1H3/t12-,13+,14?/i1D3
InChIKeyXFUGHWCGGHELQB-LRFOJQCBSA-N
XLogP2.92
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate?
The IUPAC name of [(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate (CID 118436704) is [(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate.
What is the SMILES notation for [(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate?
The canonical SMILES for [(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate is [2H]C([2H])([2H])N1[C@@H]2COC[C@H]1CC(OC(=O)c1cn(CC(F)F)c3ccccc13)C2.
What is the InChIKey of [(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate?
The InChIKey is XFUGHWCGGHELQB-LRFOJQCBSA-N. The full InChI is InChI=1S/C19H22F2N2O3/c1-22-12-6-14(7-13(22)11-25-10-12)26-19(24)16-8-23(9-18(20)21)17-5-3-2-4-15(16)17/h2-5,8,12-14,18H,6-7,9-11H2,1H3/t12-,13+,14?/i1D3.
What are the key properties of [(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate?
[(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-9-(trideuteriomethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 118436704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).