[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid

C16H16BBrFN3O — CID 58427171

IUPAC[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C16H16BBrFN3O/c1-17(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/h2-6,11,14,23H,7-8H2,1H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyDPSMHQDQSKHZSF-RISCZKNCSA-N
MW376.04 g/mol
LogP3.67
Rot. Bonds2

About [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid

[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid (PubChem CID 58427171) has the molecular formula C16H16BBrFN3O and a molecular weight of 376.04 g/mol. Its IUPAC name is [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid
PubChem CID58427171
Molecular FormulaC16H16BBrFN3O
Molecular Weight376.04 g/mol
Exact Mass375.06
IUPAC Name[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C16H16BBrFN3O/c1-17(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/h2-6,11,14,23H,7-8H2,1H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyDPSMHQDQSKHZSF-RISCZKNCSA-N
XLogP3.67
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.04
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid (CID 58427171) is [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid is CB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.
What is the InChIKey of [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid?
The InChIKey is DPSMHQDQSKHZSF-RISCZKNCSA-N. The full InChI is InChI=1S/C16H16BBrFN3O/c1-17(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/h2-6,11,14,23H,7-8H2,1H3,(H,20,21)/t11-,14+/m1/s1.
What are the key properties of [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid?
[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid has a molecular weight of 376.04 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 58427171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).