tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C29H30F2N4O5 — CID 175903968

About tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 175903968) has the molecular formula C29H30F2N4O5 and a molecular weight of 552.58 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 175903968
• Molecular Formula: C29H30F2N4O5
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.22
• IUPAC Name: tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COc1cccc(F)c1-c1cccc(C(=O)Nc2cc(F)ccc2N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)[n+]1[O-]
• InChI: InChI=1S/C29H30F2N4O5/c1-29(2,3)40-28(37)34-16-18-14-19(34)15-33(18)22-12-11-17(30)13-21(22)32-27(36)24-9-6-8-23(35(24)38)26-20(31)7-5-10-25(26)39-4/h5-13,18-19H,14-16H2,1-4H3,(H,32,36)/t18-,19-/m1/s1
• InChIKey: DDJUGNWRJAUGRY-RTBURBONSA-N
• XLogP: 4.72
• TPSA: 98.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 175903968) is tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COc1cccc(F)c1-c1cccc(C(=O)Nc2cc(F)ccc2N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)[n+]1[O-].

What is the InChIKey of tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is DDJUGNWRJAUGRY-RTBURBONSA-N. The full InChI is InChI=1S/C29H30F2N4O5/c1-29(2,3)40-28(37)34-16-18-14-19(34)15-33(18)22-12-11-17(30)13-21(22)32-27(36)24-9-6-8-23(35(24)38)26-20(31)7-5-10-25(26)39-4/h5-13,18-19H,14-16H2,1-4H3,(H,32,36)/t18-,19-/m1/s1.

What are the key properties of tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 552.58 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R)-5-[4-fluoro-2-[[6-(2-fluoro-6-methoxyphenyl)-1-oxidopyridin-1-ium-2-carbonyl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 175903968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).