(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

C15H19FN6O2 — CID 98778554

IUPAC(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESFc1cnc(N2CCOC[C@@]3(C[C@@H](Cn4cnnc4)CO3)C2)nc1
InChIInChI=1S/C15H19FN6O2/c16-13-4-17-14(18-5-13)22-1-2-23-9-15(8-22)3-12(7-24-15)6-21-10-19-20-11-21/h4-5,10-12H,1-3,6-9H2/t12-,15+/m0/s1
InChIKeyBWUFSZUNIMOOPU-SWLSCSKDSA-N
MW334.36 g/mol
LogP0.52
Rot. Bonds3

About (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 98778554) has the molecular formula C15H19FN6O2 and a molecular weight of 334.36 g/mol. Its IUPAC name is (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID98778554
Molecular FormulaC15H19FN6O2
Molecular Weight334.36 g/mol
Exact Mass334.16
IUPAC Name(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESFc1cnc(N2CCOC[C@@]3(C[C@@H](Cn4cnnc4)CO3)C2)nc1
InChIInChI=1S/C15H19FN6O2/c16-13-4-17-14(18-5-13)22-1-2-23-9-15(8-22)3-12(7-24-15)6-21-10-19-20-11-21/h4-5,10-12H,1-3,6-9H2/t12-,15+/m0/s1
InChIKeyBWUFSZUNIMOOPU-SWLSCSKDSA-N
XLogP0.52
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 ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane with MolForge

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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
N-[[(3S,5S)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503244
N-[[(3R,5S)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503245
N-[[(3S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503246
N-[[(3R,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503247
(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,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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (CID 98778554) is (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is Fc1cnc(N2CCOC[C@@]3(C[C@@H](Cn4cnnc4)CO3)C2)nc1.
What is the InChIKey of (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is BWUFSZUNIMOOPU-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H19FN6O2/c16-13-4-17-14(18-5-13)22-1-2-23-9-15(8-22)3-12(7-24-15)6-21-10-19-20-11-21/h4-5,10-12H,1-3,6-9H2/t12-,15+/m0/s1.
What are the key properties of (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 334.36 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 98778554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).