[(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid)

C115H150B10FN15O15 — CID 161263906

About [(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid)

[(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid) (PubChem CID 161263906) has the molecular formula C115H150B10FN15O15 and a molecular weight of 2109.67 g/mol. Its IUPAC name is [(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid).

Molecular Properties

• Compound Name: [(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid)
• PubChem CID: 161263906
• Molecular Formula: C115H150B10FN15O15
• Molecular Weight: 2109.67 g/mol
• Exact Mass: 2110.24
• IUPAC Name: [(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid)
• SMILES: CB(O)N1C2CCC(CC2)[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1CCC[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1CCC[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1
• InChI: InChI=1S/C25H33B2N3O3.C24H31B2N3O3.C22H28B2FN3O3.2C22H29B2N3O3/c1-24(2)25(3,4)33-27(32-24)17-9-12-19-16(14-17)8-13-20-21(19)29-23(28-20)22-15-6-10-18(11-7-15)30(22)26(5)31;1-23(2)24(3,4)32-26(31-23)16-8-10-18-14(12-16)7-11-19-20(18)28-22(27-19)21-15-6-9-17(13-15)29(21)25(5)30;1-21(2)22(3,4)31-24(30-21)14-7-8-16-13(10-14)6-9-17-19(16)27-20(26-17)18-11-15(25)12-28(18)23(5)29;2*1-21(2)22(3,4)30-24(29-21)15-9-10-16-14(13-15)8-11-17-19(16)26-20(25-17)18-7-6-12-27(18)23(5)28/h8-9,12-15,18,22,31H,6-7,10-11H2,1-5H3,(H,28,29);7-8,10-12,15,17,21,30H,6,9,13H2,1-5H3,(H,27,28);6-10,15,18,29H,11-12H2,1-5H3,(H,26,27);2*8-11,13,18,28H,6-7,12H2,1-5H3,(H,25,26)/t15?,18?,22-;15-,17+,21-;15-,18+;2*18-/m00100/s1
• InChIKey: VCXMJXXLGPYALS-MAVIXGJOSA-N
• XLogP: 17.43
• TPSA: 353.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2109.67
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid)?

The IUPAC name of [(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid) (CID 161263906) is [(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid).

What is the SMILES notation for [(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid)?

The canonical SMILES for [(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid) is CB(O)N1C2CCC(CC2)[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1CCC[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1CCC[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.

What is the InChIKey of [(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid)?

The InChIKey is VCXMJXXLGPYALS-MAVIXGJOSA-N. The full InChI is InChI=1S/C25H33B2N3O3.C24H31B2N3O3.C22H28B2FN3O3.2C22H29B2N3O3/c1-24(2)25(3,4)33-27(32-24)17-9-12-19-16(14-17)8-13-20-21(19)29-23(28-20)22-15-6-10-18(11-7-15)30(22)26(5)31;1-23(2)24(3,4)32-26(31-23)16-8-10-18-14(12-16)7-11-19-20(18)28-22(27-19)21-15-6-9-17(13-15)29(21)25(5)30;1-21(2)22(3,4)31-24(30-21)14-7-8-16-13(10-14)6-9-17-19(16)27-20(26-17)18-11-15(25)12-28(18)23(5)29;2*1-21(2)22(3,4)30-24(29-21)15-9-10-16-14(13-15)8-11-17-19(16)26-20(25-17)18-7-6-12-27(18)23(5)28/h8-9,12-15,18,22,31H,6-7,10-11H2,1-5H3,(H,28,29);7-8,10-12,15,17,21,30H,6,9,13H2,1-5H3,(H,27,28);6-10,15,18,29H,11-12H2,1-5H3,(H,26,27);2*8-11,13,18,28H,6-7,12H2,1-5H3,(H,25,26)/t15?,18?,22-;15-,17+,21-;15-,18+;2*18-/m00100/s1.

What are the key properties of [(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid)?

[(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid) has a molecular weight of 2109.67 g/mol, XLogP of 17.43, 15 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-fluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid;methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid;methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid;bis(methyl-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]borinic acid) is sourced from PubChem (CID 161263906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).