2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

C20H21FN6O2 — CID 166580153

IUPAC2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESOc1cc(-n2ccnc2)ccc1-c1ncc(O[C@H]2CC3CCCC(N3)[C@@H]2F)nn1
InChIInChI=1S/C20H21FN6O2/c21-19-15-3-1-2-12(24-15)8-17(19)29-18-10-23-20(26-25-18)14-5-4-13(9-16(14)28)27-7-6-22-11-27/h4-7,9-12,15,17,19,24,28H,1-3,8H2/t12?,15?,17-,19-/m0/s1
InChIKeyNXJCMOYZSLXDEY-HZSWFVTLSA-N
MW396.43 g/mol
LogP2.43
Rot. Bonds4

About 2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 166580153) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID166580153
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESOc1cc(-n2ccnc2)ccc1-c1ncc(O[C@H]2CC3CCCC(N3)[C@@H]2F)nn1
InChIInChI=1S/C20H21FN6O2/c21-19-15-3-1-2-12(24-15)8-17(19)29-18-10-23-20(26-25-18)14-5-4-13(9-16(14)28)27-7-6-22-11-27/h4-7,9-12,15,17,19,24,28H,1-3,8H2/t12?,15?,17-,19-/m0/s1
InChIKeyNXJCMOYZSLXDEY-HZSWFVTLSA-N
XLogP2.43
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

2-[3-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 163959083
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579919
2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580513
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 162372931
2-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 167360429
2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305899
2-[6-[[(1S,2R,3R,5S,6R)-5-deuterio-2,6-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579901
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167360686
2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580605
2-[3-[[(1S,2R,3R,5S,6S)-2,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777732
2-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 175705093
2-[8-[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 168845758

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (CID 166580153) is 2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is Oc1cc(-n2ccnc2)ccc1-c1ncc(O[C@H]2CC3CCCC(N3)[C@@H]2F)nn1.
What is the InChIKey of 2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is NXJCMOYZSLXDEY-HZSWFVTLSA-N. The full InChI is InChI=1S/C20H21FN6O2/c21-19-15-3-1-2-12(24-15)8-17(19)29-18-10-23-20(26-25-18)14-5-4-13(9-16(14)28)27-7-6-22-11-27/h4-7,9-12,15,17,19,24,28H,1-3,8H2/t12?,15?,17-,19-/m0/s1.
What are the key properties of 2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 396.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 166580153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).