tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C27H31FN4O6 — CID 162372737

About tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 162372737) has the molecular formula C27H31FN4O6 and a molecular weight of 526.57 g/mol. Its IUPAC name is tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 162372737
• Molecular Formula: C27H31FN4O6
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.22
• IUPAC Name: tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: Cn1cc(-c2ccc(-c3ccc(O[C@@H]4C[C@H]5CCC[C@@H]([C@@H]4F)N5C(=O)OC(C)(C)C)nn3)c(O)c2)oc1=O
• InChI: InChI=1S/C27H31FN4O6/c1-27(2,3)38-26(35)32-16-6-5-7-19(32)24(28)21(13-16)36-23-11-10-18(29-30-23)17-9-8-15(12-20(17)33)22-14-31(4)25(34)37-22/h8-12,14,16,19,21,24,33H,5-7,13H2,1-4H3/t16-,19+,21-,24+/m1/s1
• InChIKey: XFKORAUQIOXRRE-HSXWNHFCSA-N
• XLogP: 4.46
• TPSA: 119.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 162372737) is tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cn1cc(-c2ccc(-c3ccc(O[C@@H]4C[C@H]5CCC[C@@H]([C@@H]4F)N5C(=O)OC(C)(C)C)nn3)c(O)c2)oc1=O.

What is the InChIKey of tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is XFKORAUQIOXRRE-HSXWNHFCSA-N. The full InChI is InChI=1S/C27H31FN4O6/c1-27(2,3)38-26(35)32-16-6-5-7-19(32)24(28)21(13-16)36-23-11-10-18(29-30-23)17-9-8-15(12-20(17)33)22-14-31(4)25(34)37-22/h8-12,14,16,19,21,24,33H,5-7,13H2,1-4H3/t16-,19+,21-,24+/m1/s1.

What are the key properties of tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 526.57 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 162372737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).