7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane

C13H14F3N5O — CID 138992024

IUPAC7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane
SMILESFC(F)(F)c1nc(N2CCC3(CCO3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C13H14F3N5O/c14-13(15,16)11-19-9-8(17-7-18-9)10(20-11)21-4-1-12(2-5-21)3-6-22-12/h7H,1-6H2,(H,17,18,19,20)
InChIKeyJOCBDHZBIZKJCK-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.13
Rot. Bonds1

About 7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane

7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane (PubChem CID 138992024) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane
PubChem CID138992024
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane
SMILESFC(F)(F)c1nc(N2CCC3(CCO3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C13H14F3N5O/c14-13(15,16)11-19-9-8(17-7-18-9)10(20-11)21-4-1-12(2-5-21)3-6-22-12/h7H,1-6H2,(H,17,18,19,20)
InChIKeyJOCBDHZBIZKJCK-UHFFFAOYSA-N
XLogP2.13
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane?
The IUPAC name of 7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane (CID 138992024) is 7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane.
What is the SMILES notation for 7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane?
The canonical SMILES for 7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane is FC(F)(F)c1nc(N2CCC3(CCO3)CC2)c2[nH]cnc2n1.
What is the InChIKey of 7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane?
The InChIKey is JOCBDHZBIZKJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O/c14-13(15,16)11-19-9-8(17-7-18-9)10(20-11)21-4-1-12(2-5-21)3-6-22-12/h7H,1-6H2,(H,17,18,19,20).
What are the key properties of 7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane?
7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane has a molecular weight of 313.28 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane is sourced from PubChem (CID 138992024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).