3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C23H18BrN3O2 — CID 66982019

About 3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 66982019) has the molecular formula C23H18BrN3O2 and a molecular weight of 448.32 g/mol. Its IUPAC name is 3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
• PubChem CID: 66982019
• Molecular Formula: C23H18BrN3O2
• Molecular Weight: 448.32 g/mol
• Exact Mass: 447.06
• IUPAC Name: 3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
• SMILES: O=C(O)N1C(c2nc3ccc(-c4ccc5cc(Br)ccc5c4)cc3[nH]2)CC2CC21
• InChI: InChI=1S/C23H18BrN3O2/c24-17-5-3-13-7-12(1-2-14(13)8-17)15-4-6-18-19(9-15)26-22(25-18)21-11-16-10-20(16)27(21)23(28)29/h1-9,16,20-21H,10-11H2,(H,25,26)(H,28,29)
• InChIKey: XQDFAFAJYGGEPY-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.32
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The IUPAC name of 3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 66982019) is 3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

What is the SMILES notation for 3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The canonical SMILES for 3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is O=C(O)N1C(c2nc3ccc(-c4ccc5cc(Br)ccc5c4)cc3[nH]2)CC2CC21.

What is the InChIKey of 3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The InChIKey is XQDFAFAJYGGEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2/c24-17-5-3-13-7-12(1-2-14(13)8-17)15-4-6-18-19(9-15)26-22(25-18)21-11-16-10-20(16)27(21)23(28)29/h1-9,16,20-21H,10-11H2,(H,25,26)(H,28,29).

What are the key properties of 3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 448.32 g/mol, XLogP of 5.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(6-bromonaphthalen-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 66982019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).