tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate

C23H26BrN3O2 — CID 89467373

IUPACtert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C23H26BrN3O2/c1-23(2,3)29-22(28)27-16-8-4-13(5-9-16)20(27)21-25-18-11-6-14-12-15(24)7-10-17(14)19(18)26-21/h6-7,10-13,16,20H,4-5,8-9H2,1-3H3,(H,25,26)/t13?,16?,20-/m0/s1
InChIKeyBGUBMNPIZATLOU-SKMDKRRUSA-N
MW456.38 g/mol
LogP6.33
Rot. Bonds1

About tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 89467373) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID89467373
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC Nametert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C23H26BrN3O2/c1-23(2,3)29-22(28)27-16-8-4-13(5-9-16)20(27)21-25-18-11-6-14-12-15(24)7-10-17(14)19(18)26-21/h6-7,10-13,16,20H,4-5,8-9H2,1-3H3,(H,25,26)/t13?,16?,20-/m0/s1
InChIKeyBGUBMNPIZATLOU-SKMDKRRUSA-N
XLogP6.33
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

[1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 155068530
tert-butyl (2S,3aS,6aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 122450852
tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
CID 122450861
tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate
CID 123601209
tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 77335267
tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164553430
tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate
CID 123381445
tert-butyl (2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681915
tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58384738
CID 123483592
CID 123483592
tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 122450858
tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate
CID 129108095

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 89467373) is tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.
What is the InChIKey of tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is BGUBMNPIZATLOU-SKMDKRRUSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-23(2,3)29-22(28)27-16-8-4-13(5-9-16)20(27)21-25-18-11-6-14-12-15(24)7-10-17(14)19(18)26-21/h6-7,10-13,16,20H,4-5,8-9H2,1-3H3,(H,25,26)/t13?,16?,20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 456.38 g/mol, XLogP of 6.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 89467373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).