3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

C18H18BrN3O2 — CID 151758348

IUPAC3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C2CCC(C2)C1c1nc2c([nH]1)CCc1cc(Br)ccc1-2
InChIInChI=1S/C18H18BrN3O2/c19-11-3-5-13-9(7-11)2-6-14-15(13)21-17(20-14)16-10-1-4-12(8-10)22(16)18(23)24/h3,5,7,10,12,16H,1-2,4,6,8H2,(H,20,21)(H,23,24)
InChIKeyRQADVYNZKHOCBG-UHFFFAOYSA-N
MW388.27 g/mol
LogP4.14
Rot. Bonds1

About 3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 151758348) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID151758348
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C2CCC(C2)C1c1nc2c([nH]1)CCc1cc(Br)ccc1-2
InChIInChI=1S/C18H18BrN3O2/c19-11-3-5-13-9(7-11)2-6-14-15(13)21-17(20-14)16-10-1-4-12(8-10)22(16)18(23)24/h3,5,7,10,12,16H,1-2,4,6,8H2,(H,20,21)(H,23,24)
InChIKeyRQADVYNZKHOCBG-UHFFFAOYSA-N
XLogP4.14
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic 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 3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 151758348) is 3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)N1C2CCC(C2)C1c1nc2c([nH]1)CCc1cc(Br)ccc1-2.
What is the InChIKey of 3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RQADVYNZKHOCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c19-11-3-5-13-9(7-11)2-6-14-15(13)21-17(20-14)16-10-1-4-12(8-10)22(16)18(23)24/h3,5,7,10,12,16H,1-2,4,6,8H2,(H,20,21)(H,23,24).
What are the key properties of 3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 388.27 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 151758348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).