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

C17H19BFN3O — CID 58427167

IUPAC[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(C)ccc32)[nH]1
InChIInChI=1S/C17H19BFN3O/c1-10-3-5-13-11(7-10)4-6-14-16(13)21-17(20-14)15-8-12(19)9-22(15)18(2)23/h3-7,12,15,23H,8-9H2,1-2H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyVLHVFULNHICUGG-DOMZBBRYSA-N
MW311.17 g/mol
LogP3.22
Rot. Bonds2

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

[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid (PubChem CID 58427167) has the molecular formula C17H19BFN3O and a molecular weight of 311.17 g/mol. Its IUPAC name is [(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid
PubChem CID58427167
Molecular FormulaC17H19BFN3O
Molecular Weight311.17 g/mol
Exact Mass311.16
IUPAC Name[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(C)ccc32)[nH]1
InChIInChI=1S/C17H19BFN3O/c1-10-3-5-13-11(7-10)4-6-14-16(13)21-17(20-14)15-8-12(19)9-22(15)18(2)23/h3-7,12,15,23H,8-9H2,1-2H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyVLHVFULNHICUGG-DOMZBBRYSA-N
XLogP3.22
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.22
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)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid (CID 58427167) is [(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid is CB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(C)ccc32)[nH]1.
What is the InChIKey of [(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?
The InChIKey is VLHVFULNHICUGG-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H19BFN3O/c1-10-3-5-13-11(7-10)4-6-14-16(13)21-17(20-14)15-8-12(19)9-22(15)18(2)23/h3-7,12,15,23H,8-9H2,1-2H3,(H,20,21)/t12-,15+/m1/s1.
What are the key properties of [(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?
[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 311.17 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 58427167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).