tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid

C46H50BBrF2N6O6 — CID 162226346

About tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid

tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid (PubChem CID 162226346) has the molecular formula C46H50BBrF2N6O6 and a molecular weight of 911.65 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid.

Molecular Properties

• Compound Name: tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid
• PubChem CID: 162226346
• Molecular Formula: C46H50BBrF2N6O6
• Molecular Weight: 911.65 g/mol
• Exact Mass: 910.30
• IUPAC Name: tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid
• SMILES: CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(C#N)cc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2.[C-]#[N+]c1ccc(B(O)O)cc1
• InChI: InChI=1S/C23H24FN3O2.C16H20BrFN2O2.C7H6BNO2/c1-23(2,3)29-22(28)27-17-8-9-20(27)18(11-17)16-10-19(21(24)26-13-16)15-6-4-14(12-25)5-7-15;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;1-9-7-4-2-6(3-5-7)8(10)11/h4-7,10,13,17-18,20H,8-9,11H2,1-3H3;6,8,10-11,13H,4-5,7H2,1-3H3;2-5,10-11H
• InChIKey: ZUUVSVFYDRFMOM-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 153.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.65
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid?

The IUPAC name of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid (CID 162226346) is tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid.

What is the SMILES notation for tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid?

The canonical SMILES for tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(C#N)cc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2.[C-]#[N+]c1ccc(B(O)O)cc1.

What is the InChIKey of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid?

The InChIKey is ZUUVSVFYDRFMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2.C16H20BrFN2O2.C7H6BNO2/c1-23(2,3)29-22(28)27-17-8-9-20(27)18(11-17)16-10-19(21(24)26-13-16)15-6-4-14(12-25)5-7-15;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;1-9-7-4-2-6(3-5-7)8(10)11/h4-7,10,13,17-18,20H,8-9,11H2,1-3H3;6,8,10-11,13H,4-5,7H2,1-3H3;2-5,10-11H.

What are the key properties of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid?

tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid has a molecular weight of 911.65 g/mol, XLogP of 9.17, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid is sourced from PubChem (CID 162226346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).