[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C17H23F3N4O4 — CID 155828671

IUPAC[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C1COC2(CCN(C(=O)c3cnccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-18(2)12-9-15(21-11-12)3-7-19(8-4-15)14(20)13-10-16-5-6-17-13;3-2(4,5)1(6)7/h5-6,10,12H,3-4,7-9,11H2,1-2H3;(H,6,7)
InChIKeyYSESCFLVUSGAIW-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.44
Rot. Bonds2

About [3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828671) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is [3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155828671
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C1COC2(CCN(C(=O)c3cnccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-18(2)12-9-15(21-11-12)3-7-19(8-4-15)14(20)13-10-16-5-6-17-13;3-2(4,5)1(6)7/h5-6,10,12H,3-4,7-9,11H2,1-2H3;(H,6,7)
InChIKeyYSESCFLVUSGAIW-UHFFFAOYSA-N
XLogP1.44
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(Dimethylamino)ethyl]-8-(pyrazin-2-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70739649
3-(1-Methylbutyl)-8-[(5-methylpyrazin-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70713406
N-1-oxa-8-azaspiro[4.5]dec-3-ylpyrazine-2-carboxamide
CID 77080599
[9-(3-Methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744083
[2-(Oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744288
(11-Methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745350
[11-(Cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745497
[(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021320
[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022035
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 127022202
N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023101
[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023546

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155828671) is [3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is CN(C)C1COC2(CCN(C(=O)c3cnccn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YSESCFLVUSGAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2.C2HF3O2/c1-18(2)12-9-15(21-11-12)3-7-19(8-4-15)14(20)13-10-16-5-6-17-13;3-2(4,5)1(6)7/h5-6,10,12H,3-4,7-9,11H2,1-2H3;(H,6,7).
What are the key properties of [3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).