(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C17H23F3N4O4 — CID 118745350

IUPAC(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCOCC2(CCCN(C(=O)c3cnccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-18-7-8-21-12-15(10-18)3-2-6-19(11-15)14(20)13-9-16-4-5-17-13;3-2(4,5)1(6)7/h4-5,9H,2-3,6-8,10-12H2,1H3;(H,6,7)
InChIKeyAHEFVMUIPDHXIM-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.29
Rot. Bonds1

About (11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745350) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is (11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118745350
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCOCC2(CCCN(C(=O)c3cnccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-18-7-8-21-12-15(10-18)3-2-6-19(11-15)14(20)13-9-16-4-5-17-13;3-2(4,5)1(6)7/h4-5,9H,2-3,6-8,10-12H2,1H3;(H,6,7)
InChIKeyAHEFVMUIPDHXIM-UHFFFAOYSA-N
XLogP1.29
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(11-Ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone
CID 118738828
(11-Methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone
CID 118745351
[11-(Cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone
CID 118745498
[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-pyrazin-2-ylmethanone
CID 124041499
[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-(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
[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023301
[4-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 124050996
2-{3-[(Cyclopropylmethoxy)methyl]-4,4-difluoropiperidine-1-carbonyl}-5-methylpyrazine
CID 124051182

Frequently Asked Questions

What is the IUPAC name of (11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 118745350) is (11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is CN1CCOCC2(CCCN(C(=O)c3cnccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AHEFVMUIPDHXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2.C2HF3O2/c1-18-7-8-21-12-15(10-18)3-2-6-19(11-15)14(20)13-9-16-4-5-17-13;3-2(4,5)1(6)7/h4-5,9H,2-3,6-8,10-12H2,1H3;(H,6,7).
What are the key properties of (11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).