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

C22H26FN7O2 — CID 167369736

IUPAC2-[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
SMILESCc1nnn(-c2ccc(-c3ccc(O[C@@H]4C[C@@]5(C)CCCC([C@H]4F)N5C)nn3)c(O)c2)n1
InChIInChI=1S/C22H26FN7O2/c1-13-24-28-30(27-13)14-6-7-15(18(31)11-14)16-8-9-20(26-25-16)32-19-12-22(2)10-4-5-17(21(19)23)29(22)3/h6-9,11,17,19,21,31H,4-5,10,12H2,1-3H3/t17?,19-,21-,22-/m1/s1
InChIKeyUVUBTCGHNPTQHP-WNBFYKTCSA-N
MW439.50 g/mol
LogP2.87
Rot. Bonds4

About 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

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 (PubChem CID 167369736) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167369736
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name2-[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
SMILESCc1nnn(-c2ccc(-c3ccc(O[C@@H]4C[C@@]5(C)CCCC([C@H]4F)N5C)nn3)c(O)c2)n1
InChIInChI=1S/C22H26FN7O2/c1-13-24-28-30(27-13)14-6-7-15(18(31)11-14)16-8-9-20(26-25-16)32-19-12-22(2)10-4-5-17(21(19)23)29(22)3/h6-9,11,17,19,21,31H,4-5,10,12H2,1-3H3/t17?,19-,21-,22-/m1/s1
InChIKeyUVUBTCGHNPTQHP-WNBFYKTCSA-N
XLogP2.87
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
2-[6-[[(1S,2R,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 167369927
2-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369292
2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369487
2-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369659
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-[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,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-[(2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167360710
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-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167360602

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnn(-c2ccc(-c3ccc(O[C@@H]4C[C@@]5(C)CCCC([C@H]4F)N5C)nn3)c(O)c2)n1.
What is the InChIKey of 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?
The InChIKey is UVUBTCGHNPTQHP-WNBFYKTCSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-13-24-28-30(27-13)14-6-7-15(18(31)11-14)16-8-9-20(26-25-16)32-19-12-22(2)10-4-5-17(21(19)23)29(22)3/h6-9,11,17,19,21,31H,4-5,10,12H2,1-3H3/t17?,19-,21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 439.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167369736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).