[(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid

C66H67B4Br4F3N12O4 — CID 158449255

About [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid

[(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid (PubChem CID 158449255) has the molecular formula C66H67B4Br4F3N12O4 and a molecular weight of 1512.20 g/mol. Its IUPAC name is [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid
• PubChem CID: 158449255
• Molecular Formula: C66H67B4Br4F3N12O4
• Molecular Weight: 1512.20 g/mol
• Exact Mass: 1508.25
• IUPAC Name: [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.CB(O)N1CCC[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.CB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.CB(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
• InChI: InChI=1S/C18H19BBrN3O.C16H15BBrF2N3O.C16H16BBrFN3O.C16H17BBrN3O/c1-19(24)23-13-5-2-11(9-13)17(23)18-21-15-7-3-10-8-12(20)4-6-14(10)16(15)22-18;1-17(24)23-8-16(19,20)7-13(23)15-21-12-5-2-9-6-10(18)3-4-11(9)14(12)22-15;1-17(23)22-8-11(19)7-14(22)16-20-13-5-2-9-6-10(18)3-4-12(9)15(13)21-16;1-17(22)21-8-2-3-14(21)16-19-13-7-4-10-9-11(18)5-6-12(10)15(13)20-16/h3-4,6-8,11,13,17,24H,2,5,9H2,1H3,(H,21,22);2-6,13,24H,7-8H2,1H3,(H,21,22);2-6,11,14,23H,7-8H2,1H3,(H,20,21);4-7,9,14,22H,2-3,8H2,1H3,(H,19,20)/t11-,13+,17-;13-;11-,14+;14-/m0010/s1
• InChIKey: HDTVADUHTYLEHJ-CJAQNWLQSA-N
• XLogP: 15.48
• TPSA: 208.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1512.20
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?

The IUPAC name of [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid (CID 158449255) is [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid.

What is the SMILES notation for [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?

The canonical SMILES for [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid is CB(O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.CB(O)N1CCC[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.CB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.CB(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.

What is the InChIKey of [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?

The InChIKey is HDTVADUHTYLEHJ-CJAQNWLQSA-N. The full InChI is InChI=1S/C18H19BBrN3O.C16H15BBrF2N3O.C16H16BBrFN3O.C16H17BBrN3O/c1-19(24)23-13-5-2-11(9-13)17(23)18-21-15-7-3-10-8-12(20)4-6-14(10)16(15)22-18;1-17(24)23-8-16(19,20)7-13(23)15-21-12-5-2-9-6-10(18)3-4-11(9)14(12)22-15;1-17(23)22-8-11(19)7-14(22)16-20-13-5-2-9-6-10(18)3-4-12(9)15(13)21-16;1-17(22)21-8-2-3-14(21)16-19-13-7-4-10-9-11(18)5-6-12(10)15(13)20-16/h3-4,6-8,11,13,17,24H,2,5,9H2,1H3,(H,21,22);2-6,13,24H,7-8H2,1H3,(H,21,22);2-6,11,14,23H,7-8H2,1H3,(H,20,21);4-7,9,14,22H,2-3,8H2,1H3,(H,19,20)/t11-,13+,17-;13-;11-,14+;14-/m0010/s1.

What are the key properties of [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?

[(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 1512.20 g/mol, XLogP of 15.48, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 158449255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).