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

C18H19BBrN3O — CID 58427092

IUPAC[(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
SMILESCB(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C18H19BBrN3O/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/h3-4,6-8,11,13,17,24H,2,5,9H2,1H3,(H,21,22)/t11-,13+,17-/m0/s1
InChIKeySMKBKAVSESPPMV-PPHDSNJXSA-N
MW384.09 g/mol
LogP4.11
Rot. Bonds2

About [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-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 (PubChem CID 58427092) has the molecular formula C18H19BBrN3O and a molecular weight of 384.09 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.

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
PubChem CID58427092
Molecular FormulaC18H19BBrN3O
Molecular Weight384.09 g/mol
Exact Mass383.08
IUPAC Name[(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
SMILESCB(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C18H19BBrN3O/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/h3-4,6-8,11,13,17,24H,2,5,9H2,1H3,(H,21,22)/t11-,13+,17-/m0/s1
InChIKeySMKBKAVSESPPMV-PPHDSNJXSA-N
XLogP4.11
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.09
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 58427092) is [(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-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?
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 is 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?
The InChIKey is SMKBKAVSESPPMV-PPHDSNJXSA-N. The full InChI is InChI=1S/C18H19BBrN3O/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/h3-4,6-8,11,13,17,24H,2,5,9H2,1H3,(H,21,22)/t11-,13+,17-/m0/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?
[(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid has a molecular weight of 384.09 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 58427092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).