7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

C15H19FN6O2 — CID 134079534

IUPAC7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESFc1cnc(N2CCOCC3(CCC(Cn4cncn4)O3)C2)nc1
InChIInChI=1S/C15H19FN6O2/c16-12-5-18-14(19-6-12)21-3-4-23-9-15(8-21)2-1-13(24-15)7-22-11-17-10-20-22/h5-6,10-11,13H,1-4,7-9H2
InChIKeyDQPMTQJTHXIIKQ-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.66
Rot. Bonds3

About 7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 134079534) has the molecular formula C15H19FN6O2 and a molecular weight of 334.36 g/mol. Its IUPAC name is 7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID134079534
Molecular FormulaC15H19FN6O2
Molecular Weight334.36 g/mol
Exact Mass334.16
IUPAC Name7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESFc1cnc(N2CCOCC3(CCC(Cn4cncn4)O3)C2)nc1
InChIInChI=1S/C15H19FN6O2/c16-12-5-18-14(19-6-12)21-3-4-23-9-15(8-21)2-1-13(24-15)7-22-11-17-10-20-22/h5-6,10-11,13H,1-4,7-9H2
InChIKeyDQPMTQJTHXIIKQ-UHFFFAOYSA-N
XLogP0.66
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

9-(5-Fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 131662077
(2R,5R)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97385887
(2R,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97385888
(3R,5R)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 98778217
(3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 98778218
(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98778554
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98778555
(2S,5R)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520349
(2S,5S)-7-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520350
(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 124521943
(3S,5R)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 124521944
(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124522087

Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of 7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (CID 134079534) is 7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for 7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for 7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is Fc1cnc(N2CCOCC3(CCC(Cn4cncn4)O3)C2)nc1.
What is the InChIKey of 7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is DQPMTQJTHXIIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN6O2/c16-12-5-18-14(19-6-12)21-3-4-23-9-15(8-21)2-1-13(24-15)7-22-11-17-10-20-22/h5-6,10-11,13H,1-4,7-9H2.
What are the key properties of 7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 334.36 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 134079534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).