3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride

C23H23ClN2O4 — CID 67313952

About 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride

3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride (PubChem CID 67313952) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride
• PubChem CID: 67313952
• Molecular Formula: C23H23ClN2O4
• Molecular Weight: 426.90 g/mol
• Exact Mass: 426.13
• IUPAC Name: 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride
• SMILES: Cl.O=C(O)c1cccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)oc23)c1
• InChI: InChI=1S/C23H22N2O4.ClH/c26-22(24-19-13-25-9-7-14(19)8-10-25)20-12-16-4-2-6-18(21(16)29-20)15-3-1-5-17(11-15)23(27)28;/h1-6,11-12,14,19H,7-10,13H2,(H,24,26)(H,27,28);1H/t19-;/m0./s1
• InChIKey: BVYUKLDJKTVDRA-FYZYNONXSA-N
• XLogP: 4.04
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.90
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride?

The IUPAC name of 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride (CID 67313952) is 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)oc23)c1.

What is the InChIKey of 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride?

The InChIKey is BVYUKLDJKTVDRA-FYZYNONXSA-N. The full InChI is InChI=1S/C23H22N2O4.ClH/c26-22(24-19-13-25-9-7-14(19)8-10-25)20-12-16-4-2-6-18(21(16)29-20)15-3-1-5-17(11-15)23(27)28;/h1-6,11-12,14,19H,7-10,13H2,(H,24,26)(H,27,28);1H/t19-;/m0./s1.

What are the key properties of 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride?

3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride has a molecular weight of 426.90 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 67313952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).