2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol

C18H19FN8O2 — CID 162777795

IUPAC2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
SMILESCc1nnn(-c2ccc(-c3cnc(O[C@@H]4CC5CCC(N5)[C@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C18H19FN8O2/c1-9-22-26-27(25-9)11-3-4-12(15(28)7-11)14-8-20-18(24-23-14)29-16-6-10-2-5-13(21-10)17(16)19/h3-4,7-8,10,13,16-17,21,28H,2,5-6H2,1H3/t10?,13?,16-,17-/m1/s1
InChIKeyUXGPXLAUCGQWMC-VZQOXDJSSA-N
MW398.40 g/mol
LogP1.14
Rot. Bonds4

About 2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol

2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol (PubChem CID 162777795) has the molecular formula C18H19FN8O2 and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol.

Molecular Properties

Compound Name2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
PubChem CID162777795
Molecular FormulaC18H19FN8O2
Molecular Weight398.40 g/mol
Exact Mass398.16
IUPAC Name2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
SMILESCc1nnn(-c2ccc(-c3cnc(O[C@@H]4CC5CCC(N5)[C@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C18H19FN8O2/c1-9-22-26-27(25-9)11-3-4-12(15(28)7-11)14-8-20-18(24-23-14)29-16-6-10-2-5-13(21-10)17(16)19/h3-4,7-8,10,13,16-17,21,28H,2,5-6H2,1H3/t10?,13?,16-,17-/m1/s1
InChIKeyUXGPXLAUCGQWMC-VZQOXDJSSA-N
XLogP1.14
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol?
The IUPAC name of 2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol (CID 162777795) is 2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol.
What is the SMILES notation for 2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol?
The canonical SMILES for 2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol is Cc1nnn(-c2ccc(-c3cnc(O[C@@H]4CC5CCC(N5)[C@H]4F)nn3)c(O)c2)n1.
What is the InChIKey of 2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol?
The InChIKey is UXGPXLAUCGQWMC-VZQOXDJSSA-N. The full InChI is InChI=1S/C18H19FN8O2/c1-9-22-26-27(25-9)11-3-4-12(15(28)7-11)14-8-20-18(24-23-14)29-16-6-10-2-5-13(21-10)17(16)19/h3-4,7-8,10,13,16-17,21,28H,2,5-6H2,1H3/t10?,13?,16-,17-/m1/s1.
What are the key properties of 2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol?
2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol has a molecular weight of 398.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol is sourced from PubChem (CID 162777795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).