(1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol

C21H23FN6O3 — CID 166971503

IUPAC(1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol
SMILESC[C@]12C[C@@H](Oc3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)[C@H](F)[C@](C)(C[C@H]1O)N2
InChIInChI=1S/C21H23FN6O3/c1-20-8-16(18(22)21(2,27-20)9-17(20)30)31-19-24-10-14(25-26-19)13-4-3-12(7-15(13)29)28-6-5-23-11-28/h3-7,10-11,16-18,27,29-30H,8-9H2,1-2H3/t16-,17-,18+,20+,21+/m1/s1
InChIKeyKIHYPNRYTXHFNT-SACAXFFCSA-N
MW426.45 g/mol
LogP1.79
Rot. Bonds4

About (1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol

(1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol (PubChem CID 166971503) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is (1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol.

Molecular Properties

Compound Name(1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol
PubChem CID166971503
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name(1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol
SMILESC[C@]12C[C@@H](Oc3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)[C@H](F)[C@](C)(C[C@H]1O)N2
InChIInChI=1S/C21H23FN6O3/c1-20-8-16(18(22)21(2,27-20)9-17(20)30)31-19-24-10-14(25-26-19)13-4-3-12(7-15(13)29)28-6-5-23-11-28/h3-7,10-11,16-18,27,29-30H,8-9H2,1-2H3/t16-,17-,18+,20+,21+/m1/s1
InChIKeyKIHYPNRYTXHFNT-SACAXFFCSA-N
XLogP1.79
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[[(1S,2R,3R,5S,6R)-2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777701
2-[3-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777955
2-[3-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777760
2-[3-[[(1S,3S,4S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778146
2-[3-[[(1S,3S,4S,5R)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778112
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-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368224
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-[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-[5-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368432
5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol
CID 162777831
2-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167368908

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol?
The IUPAC name of (1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol (CID 166971503) is (1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol.
What is the SMILES notation for (1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol?
The canonical SMILES for (1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol is C[C@]12C[C@@H](Oc3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)[C@H](F)[C@](C)(C[C@H]1O)N2.
What is the InChIKey of (1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol?
The InChIKey is KIHYPNRYTXHFNT-SACAXFFCSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-20-8-16(18(22)21(2,27-20)9-17(20)30)31-19-24-10-14(25-26-19)13-4-3-12(7-15(13)29)28-6-5-23-11-28/h3-7,10-11,16-18,27,29-30H,8-9H2,1-2H3/t16-,17-,18+,20+,21+/m1/s1.
What are the key properties of (1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol?
(1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol has a molecular weight of 426.45 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 166971503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).