1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid

C18H21F3N2O5 — CID 171686576

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2c(c1)OCCO2)N1CCN2CCC1CC2
InChIInChI=1S/C16H20N2O3.C2HF3O2/c19-16(18-8-7-17-5-3-13(18)4-6-17)12-1-2-14-15(11-12)21-10-9-20-14;3-2(4,5)1(6)7/h1-2,11,13H,3-10H2;(H,6,7)
InChIKeyOLEWXSRCDAGIFM-UHFFFAOYSA-N
MW402.37 g/mol
LogP2.01
Rot. Bonds1

About 1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid

1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 171686576) has the molecular formula C18H21F3N2O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID171686576
Molecular FormulaC18H21F3N2O5
Molecular Weight402.37 g/mol
Exact Mass402.14
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2c(c1)OCCO2)N1CCN2CCC1CC2
InChIInChI=1S/C16H20N2O3.C2HF3O2/c19-16(18-8-7-17-5-3-13(18)4-6-17)12-1-2-14-15(11-12)21-10-9-20-14;3-2(4,5)1(6)7/h1-2,11,13H,3-10H2;(H,6,7)
InChIKeyOLEWXSRCDAGIFM-UHFFFAOYSA-N
XLogP2.01
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028312
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410964
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 93042933
2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 91957106
[2-(bromomethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 80659559
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71631880
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
1,3-benzodioxol-5-yl-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]methanone
CID 1024177
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468235
1,4-diazabicyclo[3.2.2]nonan-4-yl(quinolin-6-yl)methanone
CID 127041508
2,3-dihydro-1,4-benzodioxin-6-yl-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 172657012

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid (CID 171686576) is 1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc2c(c1)OCCO2)N1CCN2CCC1CC2.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OLEWXSRCDAGIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3.C2HF3O2/c19-16(18-8-7-17-5-3-13(18)4-6-17)12-1-2-14-15(11-12)21-10-9-20-14;3-2(4,5)1(6)7/h1-2,11,13H,3-10H2;(H,6,7).
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid?
1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 402.37 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171686576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).