tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C27H33FN6O5 — CID 166580489

About tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 166580489) has the molecular formula C27H33FN6O5 and a molecular weight of 540.60 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 166580489
• Molecular Formula: C27H33FN6O5
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.25
• IUPAC Name: tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: COCOc1cc(-n2ccnc2)ccc1-c1ncc(O[C@@H]2CC3CCCC([C@H]2F)N3C(=O)OC(C)(C)C)nn1
• InChI: InChI=1S/C27H33FN6O5/c1-27(2,3)39-26(35)34-18-6-5-7-20(34)24(28)22(13-18)38-23-14-30-25(32-31-23)19-9-8-17(33-11-10-29-15-33)12-21(19)37-16-36-4/h8-12,14-15,18,20,22,24H,5-7,13,16H2,1-4H3/t18?,20?,22-,24-/m1/s1
• InChIKey: DDNRDHDUKGWANI-MJZONDGZSA-N
• XLogP: 4.35
• TPSA: 113.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 166580489) is tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate is COCOc1cc(-n2ccnc2)ccc1-c1ncc(O[C@@H]2CC3CCCC([C@H]2F)N3C(=O)OC(C)(C)C)nn1.

What is the InChIKey of tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is DDNRDHDUKGWANI-MJZONDGZSA-N. The full InChI is InChI=1S/C27H33FN6O5/c1-27(2,3)39-26(35)34-18-6-5-7-20(34)24(28)22(13-18)38-23-14-30-25(32-31-23)19-9-8-17(33-11-10-29-15-33)12-21(19)37-16-36-4/h8-12,14-15,18,20,22,24H,5-7,13,16H2,1-4H3/t18?,20?,22-,24-/m1/s1.

What are the key properties of tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 540.60 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 166580489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).