3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol

C24H17ClFN7O2 — CID 122623962

IUPAC3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(4-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(-c3ccc(F)cc3)[nH]1)CC2
InChIInChI=1S/C24H17ClFN7O2/c25-17-3-6-21(32-13-28-30-31-32)19(10-17)16-9-15-7-8-24(34,22(15)33(35)12-16)23-27-11-20(29-23)14-1-4-18(26)5-2-14/h1-6,9-13,34H,7-8H2,(H,27,29)
InChIKeyIBLMACJDOZDWFG-UHFFFAOYSA-N
MW489.90 g/mol
LogP3.33
Rot. Bonds4

About 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(4-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-(4-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (PubChem CID 122623962) 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-(4-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.

Molecular Properties

Compound Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
PubChem CID122623962
Molecular FormulaC24H17ClFN7O2
Molecular Weight489.90 g/mol
Exact Mass489.11
IUPAC Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(4-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(-c3ccc(F)cc3)[nH]1)CC2
InChIInChI=1S/C24H17ClFN7O2/c25-17-3-6-21(32-13-28-30-31-32)19(10-17)16-9-15-7-8-24(34,22(15)33(35)12-16)23-27-11-20(29-23)14-1-4-18(26)5-2-14/h1-6,9-13,34H,7-8H2,(H,27,29)
InChIKeyIBLMACJDOZDWFG-UHFFFAOYSA-N
XLogP3.33
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.90
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(4-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-(4-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (CID 122623962) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(4-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-(4-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-(4-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(-c3ccc(F)cc3)[nH]1)CC2.
What is the InChIKey of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The InChIKey is IBLMACJDOZDWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN7O2/c25-17-3-6-21(32-13-28-30-31-32)19(10-17)16-9-15-7-8-24(34,22(15)33(35)12-16)23-27-11-20(29-23)14-1-4-18(26)5-2-14/h1-6,9-13,34H,7-8H2,(H,27,29).
What are the key properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(4-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-(4-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-(4-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is sourced from PubChem (CID 122623962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).