oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid

C19H25F3N4O5 — CID 155844651

IUPACoxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCO1)N1CCOCC2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c22-15(14-3-1-9-24-14)20-8-10-23-13-17(11-20)4-7-21(12-17)16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2,5-6,14H,1,3-4,7-13H2;(H,6,7)
InChIKeyDVOFJMDPODIBMC-UHFFFAOYSA-N
MW446.43 g/mol
LogP1.34
Rot. Bonds2

About oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid

oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155844651) has the molecular formula C19H25F3N4O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameoxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155844651
Molecular FormulaC19H25F3N4O5
Molecular Weight446.43 g/mol
Exact Mass446.18
IUPAC Nameoxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCO1)N1CCOCC2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c22-15(14-3-1-9-24-14)20-8-10-23-13-17(11-20)4-7-21(12-17)16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2,5-6,14H,1,3-4,7-13H2;(H,6,7)
InChIKeyDVOFJMDPODIBMC-UHFFFAOYSA-N
XLogP1.34
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid (CID 155844651) is oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCCO1)N1CCOCC2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DVOFJMDPODIBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3.C2HF3O2/c22-15(14-3-1-9-24-14)20-8-10-23-13-17(11-20)4-7-21(12-17)16-18-5-2-6-19-16;3-2(4,5)1(6)7/h2,5-6,14H,1,3-4,7-13H2;(H,6,7).
What are the key properties of oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid?
oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).