tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate

C20H21BrFN3O2 — CID 77434901

IUPACtert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C20H21BrFN3O2/c1-20(2,3)27-19(26)25-10-13(22)9-16(25)18-23-15-7-4-11-8-12(21)5-6-14(11)17(15)24-18/h4-8,13,16H,9-10H2,1-3H3,(H,23,24)
InChIKeyKSHWORRGSUGRHG-UHFFFAOYSA-N
MW434.31 g/mol
LogP5.50
Rot. Bonds1

About tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 77434901) has the molecular formula C20H21BrFN3O2 and a molecular weight of 434.31 g/mol. Its IUPAC name is tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID77434901
Molecular FormulaC20H21BrFN3O2
Molecular Weight434.31 g/mol
Exact Mass433.08
IUPAC Nametert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C20H21BrFN3O2/c1-20(2,3)27-19(26)25-10-13(22)9-16(25)18-23-15-7-4-11-8-12(21)5-6-14(11)17(15)24-18/h4-8,13,16H,9-10H2,1-3H3,(H,23,24)
InChIKeyKSHWORRGSUGRHG-UHFFFAOYSA-N
XLogP5.50
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.31
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate 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 tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate (CID 77434901) is tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1c1nc2c(ccc3cc(Br)ccc32)[nH]1.
What is the InChIKey of tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is KSHWORRGSUGRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O2/c1-20(2,3)27-19(26)25-10-13(22)9-16(25)18-23-15-7-4-11-8-12(21)5-6-14(11)17(15)24-18/h4-8,13,16H,9-10H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 434.31 g/mol, XLogP of 5.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 77434901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).