[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C20H27F3N4O5 — CID 118744288

IUPAC[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCOCC2(CCN(C3CCOCC3)C2)C1
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-17(16-11-19-4-5-20-16)22-7-10-25-14-18(13-22)3-6-21(12-18)15-1-8-24-9-2-15;3-2(4,5)1(6)7/h4-5,11,15H,1-3,6-10,12-14H2;(H,6,7)
InChIKeyQMFNYHSAPGBRFY-UHFFFAOYSA-N
MW460.45 g/mol
LogP1.45
Rot. Bonds2

About [2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744288) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is [2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118744288
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Name[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCOCC2(CCN(C3CCOCC3)C2)C1
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-17(16-11-19-4-5-20-16)22-7-10-25-14-18(13-22)3-6-21(12-18)15-1-8-24-9-2-15;3-2(4,5)1(6)7/h4-5,11,15H,1-3,6-10,12-14H2;(H,6,7)
InChIKeyQMFNYHSAPGBRFY-UHFFFAOYSA-N
XLogP1.45
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone
CID 97472405
[2-(Oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone
CID 118744289
(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
[(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
[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155823422
ethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 155824585
[2-(Oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826867
[8-(2-Methoxyethyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827578
[(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828593
[3-(Dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828671

Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 118744288) is [2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCOCC2(CCN(C3CCOCC3)C2)C1.
What is the InChIKey of [2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QMFNYHSAPGBRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c23-17(16-11-19-4-5-20-16)22-7-10-25-14-18(13-22)3-6-21(12-18)15-1-8-24-9-2-15;3-2(4,5)1(6)7/h4-5,11,15H,1-3,6-10,12-14H2;(H,6,7).
What are the key properties of [2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).