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

C24H17ClFN7O2 — CID 122623922

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

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (PubChem CID 122623922) has the molecular formula C24H17ClFN7O2 and a molecular weight of 489.90 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-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-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
• PubChem CID: 122623922
• Molecular Formula: C24H17ClFN7O2
• Molecular Weight: 489.90 g/mol
• Exact Mass: 489.11
• IUPAC Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
• SMILES: [O-][n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(O)(c1ncc(-c3cccc(F)c3)[nH]1)CC2
• InChI: InChI=1S/C24H17ClFN7O2/c25-17-4-5-21(32-13-28-30-31-32)19(10-17)16-8-15-6-7-24(34,22(15)33(35)12-16)23-27-11-20(29-23)14-2-1-3-18(26)9-14/h1-5,8-13,34H,6-7H2,(H,27,29)
• InChIKey: APFZGGXHPJNXIC-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 119.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.90
LogP ≤ 5	3.33
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-[5-(3-fluorophenyl)-1H-imidazol-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-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (CID 122623922) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-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-[5-(3-fluorophenyl)-1H-imidazol-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-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is [O-][n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(O)(c1ncc(-c3cccc(F)c3)[nH]1)CC2.

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

The InChIKey is APFZGGXHPJNXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN7O2/c25-17-4-5-21(32-13-28-30-31-32)19(10-17)16-8-15-6-7-24(34,22(15)33(35)12-16)23-27-11-20(29-23)14-2-1-3-18(26)9-14/h1-5,8-13,34H,6-7H2,(H,27,29).

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

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol has a molecular weight of 489.90 g/mol, XLogP of 3.33, 4 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-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is sourced from PubChem (CID 122623922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).