oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H27F3N4O5 — CID 155855600

IUPACoxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCO1)N1CCCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-16(15-4-1-10-25-15)21-8-2-5-18(12-21)13-22(9-11-24-14-18)17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,6-7,15H,1-2,4-5,8-14H2;(H,6,7)
InChIKeyLTUNYLOZHBFAPZ-UHFFFAOYSA-N
MW460.45 g/mol
LogP1.73
Rot. Bonds2

About oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid

oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155855600) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameoxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155855600
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Nameoxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCO1)N1CCCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-16(15-4-1-10-25-15)21-8-2-5-18(12-21)13-22(9-11-24-14-18)17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,6-7,15H,1-2,4-5,8-14H2;(H,6,7)
InChIKeyLTUNYLOZHBFAPZ-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155855600) is oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCCO1)N1CCCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LTUNYLOZHBFAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c23-16(15-4-1-10-25-15)21-8-2-5-18(12-21)13-22(9-11-24-14-18)17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,6-7,15H,1-2,4-5,8-14H2;(H,6,7).
What are the key properties of oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).