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

C20H22FN7O2 — CID 167369927

IUPAC2-[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
SMILESCc1nnn(-c2ccc(-c3ccc(O[C@@H]4C[C@H]5CC[C@@H]([C@H]4F)N5C)nn3)c(O)c2)n1
InChIInChI=1S/C20H22FN7O2/c1-11-22-26-28(25-11)13-3-5-14(17(29)9-13)15-6-8-19(24-23-15)30-18-10-12-4-7-16(20(18)21)27(12)2/h3,5-6,8-9,12,16,18,20,29H,4,7,10H2,1-2H3/t12-,16+,18-,20-/m1/s1
InChIKeyXQLDDNMJMAWMLA-GFEQYQFYSA-N
MW411.44 g/mol
LogP2.09
Rot. Bonds4

About 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

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 (PubChem CID 167369927) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167369927
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name2-[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
SMILESCc1nnn(-c2ccc(-c3ccc(O[C@@H]4C[C@H]5CC[C@@H]([C@H]4F)N5C)nn3)c(O)c2)n1
InChIInChI=1S/C20H22FN7O2/c1-11-22-26-28(25-11)13-3-5-14(17(29)9-13)15-6-8-19(24-23-15)30-18-10-12-4-7-16(20(18)21)27(12)2/h3,5-6,8-9,12,16,18,20,29H,4,7,10H2,1-2H3/t12-,16+,18-,20-/m1/s1
InChIKeyXQLDDNMJMAWMLA-GFEQYQFYSA-N
XLogP2.09
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[[(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-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 167369771
4-[4-[6-[[(2S,3R)-2-fluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167370069
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-[6-[(2-fluoro-6,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167360414
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,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-[[(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-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 166586338
tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047694
2-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 167360429

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnn(-c2ccc(-c3ccc(O[C@@H]4C[C@H]5CC[C@@H]([C@H]4F)N5C)nn3)c(O)c2)n1.
What is the InChIKey of 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?
The InChIKey is XQLDDNMJMAWMLA-GFEQYQFYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-11-22-26-28(25-11)13-3-5-14(17(29)9-13)15-6-8-19(24-23-15)30-18-10-12-4-7-16(20(18)21)27(12)2/h3,5-6,8-9,12,16,18,20,29H,4,7,10H2,1-2H3/t12-,16+,18-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167369927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).