[2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C20H27F3N4O4 — CID 155826867

IUPAC[2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(CCN(C3CCOCC3)C2)C1
InChIInChI=1S/C18H26N4O2.C2HF3O2/c23-17(16-12-19-6-7-20-16)22-8-1-4-18(14-22)5-9-21(13-18)15-2-10-24-11-3-15;3-2(4,5)1(6)7/h6-7,12,15H,1-5,8-11,13-14H2;(H,6,7)
InChIKeyWAOGUXGRNRWICI-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.22
Rot. Bonds2

About [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826867) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155826867
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Name[2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(CCN(C3CCOCC3)C2)C1
InChIInChI=1S/C18H26N4O2.C2HF3O2/c23-17(16-12-19-6-7-20-16)22-8-1-4-18(14-22)5-9-21(13-18)15-2-10-24-11-3-15;3-2(4,5)1(6)7/h6-7,12,15H,1-5,8-11,13-14H2;(H,6,7)
InChIKeyWAOGUXGRNRWICI-UHFFFAOYSA-N
XLogP2.22
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155826867) is [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(CCN(C3CCOCC3)C2)C1.
What is the InChIKey of [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WAOGUXGRNRWICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c23-17(16-12-19-6-7-20-16)22-8-1-4-18(14-22)5-9-21(13-18)15-2-10-24-11-3-15;3-2(4,5)1(6)7/h6-7,12,15H,1-5,8-11,13-14H2;(H,6,7).
What are the key properties of [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).