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

C23H26FN5O2 — CID 167370147

IUPAC2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESCN1[C@H]2CCC[C@]1(C)C[C@@H](Oc1ccc(-c3ccc(-n4ccnc4)cc3O)nn1)[C@H]2F
InChIInChI=1S/C23H26FN5O2/c1-23-9-3-4-18(28(23)2)22(24)20(13-23)31-21-8-7-17(26-27-21)16-6-5-15(12-19(16)30)29-11-10-25-14-29/h5-8,10-12,14,18,20,22,30H,3-4,9,13H2,1-2H3/t18-,20+,22-,23+/m0/s1
InChIKeyAVBBEGCKCCFFMI-VOFXCDAESA-N
MW423.49 g/mol
LogP3.77
Rot. Bonds4

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

2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 167370147) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID167370147
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
SMILESCN1[C@H]2CCC[C@]1(C)C[C@@H](Oc1ccc(-c3ccc(-n4ccnc4)cc3O)nn1)[C@H]2F
InChIInChI=1S/C23H26FN5O2/c1-23-9-3-4-18(28(23)2)22(24)20(13-23)31-21-8-7-17(26-27-21)16-6-5-15(12-19(16)30)29-11-10-25-14-29/h5-8,10-12,14,18,20,22,30H,3-4,9,13H2,1-2H3/t18-,20+,22-,23+/m0/s1
InChIKeyAVBBEGCKCCFFMI-VOFXCDAESA-N
XLogP3.77
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[6-[[(1R,3R,4R)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 167369736
2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167368945
2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370003
2-[6-[[(1S,3R,5R)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369597
2-[6-[[(1S,2R,3R,5S,6R)-2-fluoro-6-methoxy-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369738
2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369964
2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369710
5-imidazol-1-yl-2-[6-[[(1R,4R,5S)-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]phenol
CID 167370190
2-[6-[[(1S,5S,6S)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369976
2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369792
2-[6-[[(1R,3S,5S,6R)-1,5-dideuterio-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370041
2-[6-[[(1S,4S,5R,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847676

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol (CID 167370147) is 2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol is CN1[C@H]2CCC[C@]1(C)C[C@@H](Oc1ccc(-c3ccc(-n4ccnc4)cc3O)nn1)[C@H]2F.
What is the InChIKey of 2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is AVBBEGCKCCFFMI-VOFXCDAESA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-23-9-3-4-18(28(23)2)22(24)20(13-23)31-21-8-7-17(26-27-21)16-6-5-15(12-19(16)30)29-11-10-25-14-29/h5-8,10-12,14,18,20,22,30H,3-4,9,13H2,1-2H3/t18-,20+,22-,23+/m0/s1.
What are the key properties of 2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 423.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 167370147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).