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

C21H22F2N6O2 — CID 162777701

IUPAC2-[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
SMILESC[C@]12C[C@@H](Oc3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)[C@H](F)[C@](C)(C[C@H]1F)N2
InChIInChI=1S/C21H22F2N6O2/c1-20-8-16(18(23)21(2,28-20)9-17(20)22)31-19-25-10-14(26-27-19)13-4-3-12(7-15(13)30)29-6-5-24-11-29/h3-7,10-11,16-18,28,30H,8-9H2,1-2H3/t16-,17-,18+,20+,21+/m1/s1
InChIKeyOUKMTIOZYAVDAO-SACAXFFCSA-N
MW428.44 g/mol
LogP2.77
Rot. Bonds4

About 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

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 (PubChem CID 162777701) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162777701
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Name2-[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
SMILESC[C@]12C[C@@H](Oc3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)[C@H](F)[C@](C)(C[C@H]1F)N2
InChIInChI=1S/C21H22F2N6O2/c1-20-8-16(18(23)21(2,28-20)9-17(20)22)31-19-25-10-14(26-27-19)13-4-3-12(7-15(13)30)29-6-5-24-11-29/h3-7,10-11,16-18,28,30H,8-9H2,1-2H3/t16-,17-,18+,20+,21+/m1/s1
InChIKeyOUKMTIOZYAVDAO-SACAXFFCSA-N
XLogP2.77
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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-[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-[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-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 175705093
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12C[C@@H](Oc3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)[C@H](F)[C@](C)(C[C@H]1F)N2.
What is the InChIKey of 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?
The InChIKey is OUKMTIOZYAVDAO-SACAXFFCSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c1-20-8-16(18(23)21(2,28-20)9-17(20)22)31-19-25-10-14(26-27-19)13-4-3-12(7-15(13)30)29-6-5-24-11-29/h3-7,10-11,16-18,28,30H,8-9H2,1-2H3/t16-,17-,18+,20+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162777701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).