3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol

C22H15ClFN7O2 — CID 122624036

About 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (PubChem CID 122624036) has the molecular formula C22H15ClFN7O2 and a molecular weight of 463.86 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.

Molecular Properties

• Compound Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
• PubChem CID: 122624036
• Molecular Formula: C22H15ClFN7O2
• Molecular Weight: 463.86 g/mol
• Exact Mass: 463.10
• IUPAC Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
• SMILES: [O-][n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(O)(c1nc3ccc(F)cc3[nH]1)CC2
• InChI: InChI=1S/C22H15ClFN7O2/c23-14-1-4-19(30-11-25-28-29-30)16(8-14)13-7-12-5-6-22(32,20(12)31(33)10-13)21-26-17-3-2-15(24)9-18(17)27-21/h1-4,7-11,32H,5-6H2,(H,26,27)
• InChIKey: KAKXNUAPRSTTPU-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 119.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.86
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?

The IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (CID 122624036) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.

What is the SMILES notation for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?

The canonical SMILES for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is [O-][n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(O)(c1nc3ccc(F)cc3[nH]1)CC2.

What is the InChIKey of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?

The InChIKey is KAKXNUAPRSTTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN7O2/c23-14-1-4-19(30-11-25-28-29-30)16(8-14)13-7-12-5-6-22(32,20(12)31(33)10-13)21-26-17-3-2-15(24)9-18(17)27-21/h1-4,7-11,32H,5-6H2,(H,26,27).

What are the key properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol has a molecular weight of 463.86 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is sourced from PubChem (CID 122624036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).