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

C20H27F3N4O4 — CID 118745497

IUPAC[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(COCCN(CC3CC3)C2)C1
InChIInChI=1S/C18H26N4O2.C2HF3O2/c23-17(16-10-19-5-6-20-16)22-7-1-4-18(13-22)12-21(8-9-24-14-18)11-15-2-3-15;3-2(4,5)1(6)7/h5-6,10,15H,1-4,7-9,11-14H2;(H,6,7)
InChIKeyAPRIOODYOCSXNK-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.07
Rot. Bonds3

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

[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745497) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is [11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118745497
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Name[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(COCCN(CC3CC3)C2)C1
InChIInChI=1S/C18H26N4O2.C2HF3O2/c23-17(16-10-19-5-6-20-16)22-7-1-4-18(13-22)12-21(8-9-24-14-18)11-15-2-3-15;3-2(4,5)1(6)7/h5-6,10,15H,1-4,7-9,11-14H2;(H,6,7)
InChIKeyAPRIOODYOCSXNK-UHFFFAOYSA-N
XLogP2.07
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 118745497) is [11-(cyclopropylmethyl)-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-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(COCCN(CC3CC3)C2)C1.
What is the InChIKey of [11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is APRIOODYOCSXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c23-17(16-10-19-5-6-20-16)22-7-1-4-18(13-22)12-21(8-9-24-14-18)11-15-2-3-15;3-2(4,5)1(6)7/h5-6,10,15H,1-4,7-9,11-14H2;(H,6,7).
What are the key properties of [11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).