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

C18H25F3N4O4 — CID 171672786

IUPAC(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC2(CCCN(C(=O)c3cnccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-2-19-8-9-22-13-16(11-19)4-3-7-20(12-16)15(21)14-10-17-5-6-18-14;3-2(4,5)1(6)7/h5-6,10H,2-4,7-9,11-13H2,1H3;(H,6,7)
InChIKeyGSZGXKJFNUQGAW-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.68
Rot. Bonds2

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

(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 171672786) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID171672786
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC Name(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC2(CCCN(C(=O)c3cnccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-2-19-8-9-22-13-16(11-19)4-3-7-20(12-16)15(21)14-10-17-5-6-18-14;3-2(4,5)1(6)7/h5-6,10H,2-4,7-9,11-13H2,1H3;(H,6,7)
InChIKeyGSZGXKJFNUQGAW-UHFFFAOYSA-N
XLogP1.68
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 171672786) is (11-ethyl-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-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is CCN1CCOCC2(CCCN(C(=O)c3cnccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GSZGXKJFNUQGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-2-19-8-9-22-13-16(11-19)4-3-7-20(12-16)15(21)14-10-17-5-6-18-14;3-2(4,5)1(6)7/h5-6,10H,2-4,7-9,11-13H2,1H3;(H,6,7).
What are the key properties of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).