2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol

C23H26FN5O2 — CID 167368308

IUPAC2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol
SMILESC[C@H]1CC2N[C@@](C)(C1)C[C@H](Oc1cnc(-c3ccc(-n4ccnc4)cc3O)cn1)[C@H]2F
InChIInChI=1S/C23H26FN5O2/c1-14-7-17-22(24)20(10-23(2,9-14)28-17)31-21-12-26-18(11-27-21)16-4-3-15(8-19(16)30)29-6-5-25-13-29/h3-6,8,11-14,17,20,22,28,30H,7,9-10H2,1-2H3/t14-,17?,20-,22-,23-/m0/s1
InChIKeyYMADCYZPDXFRHP-JGCFZGDSSA-N
MW423.49 g/mol
LogP3.67
Rot. Bonds4

About 2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol

2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol (PubChem CID 167368308) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol
PubChem CID167368308
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol
SMILESC[C@H]1CC2N[C@@](C)(C1)C[C@H](Oc1cnc(-c3ccc(-n4ccnc4)cc3O)cn1)[C@H]2F
InChIInChI=1S/C23H26FN5O2/c1-14-7-17-22(24)20(10-23(2,9-14)28-17)31-21-12-26-18(11-27-21)16-4-3-15(8-19(16)30)29-6-5-25-13-29/h3-6,8,11-14,17,20,22,28,30H,7,9-10H2,1-2H3/t14-,17?,20-,22-,23-/m0/s1
InChIKeyYMADCYZPDXFRHP-JGCFZGDSSA-N
XLogP3.67
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

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-[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,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-[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
2-[6-[(Z)-[(1S,4R,5R)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369760
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
(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-[[(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,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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol (CID 167368308) is 2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol is C[C@H]1CC2N[C@@](C)(C1)C[C@H](Oc1cnc(-c3ccc(-n4ccnc4)cc3O)cn1)[C@H]2F.
What is the InChIKey of 2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol?
The InChIKey is YMADCYZPDXFRHP-JGCFZGDSSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-14-7-17-22(24)20(10-23(2,9-14)28-17)31-21-12-26-18(11-27-21)16-4-3-15(8-19(16)30)29-6-5-25-13-29/h3-6,8,11-14,17,20,22,28,30H,7,9-10H2,1-2H3/t14-,17?,20-,22-,23-/m0/s1.
What are the key properties of 2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol?
2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol has a molecular weight of 423.49 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1S,3S,4S,7S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 167368308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).