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

C23H18ClFN4O2 — CID 122623997

IUPAC3-(2-amino-5-chlorophenyl)-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
SMILESNc1ccc(Cl)cc1-c1cc2c([n+]([O-])c1)C(O)(c1ncc(-c3cccc(F)c3)[nH]1)CC2
InChIInChI=1S/C23H18ClFN4O2/c24-16-4-5-19(26)18(10-16)15-8-14-6-7-23(30,21(14)29(31)12-15)22-27-11-20(28-22)13-2-1-3-17(25)9-13/h1-5,8-12,30H,6-7,26H2,(H,27,28)
InChIKeyZQTCAVZIVYMWSZ-UHFFFAOYSA-N
MW436.87 g/mol
LogP3.93
Rot. Bonds3

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

3-(2-amino-5-chlorophenyl)-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (PubChem CID 122623997) has the molecular formula C23H18ClFN4O2 and a molecular weight of 436.87 g/mol. Its IUPAC name is 3-(2-amino-5-chlorophenyl)-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.

Molecular Properties

Compound Name3-(2-amino-5-chlorophenyl)-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
PubChem CID122623997
Molecular FormulaC23H18ClFN4O2
Molecular Weight436.87 g/mol
Exact Mass436.11
IUPAC Name3-(2-amino-5-chlorophenyl)-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
SMILESNc1ccc(Cl)cc1-c1cc2c([n+]([O-])c1)C(O)(c1ncc(-c3cccc(F)c3)[nH]1)CC2
InChIInChI=1S/C23H18ClFN4O2/c24-16-4-5-19(26)18(10-16)15-8-14-6-7-23(30,21(14)29(31)12-15)22-27-11-20(28-22)13-2-1-3-17(25)9-13/h1-5,8-12,30H,6-7,26H2,(H,27,28)
InChIKeyZQTCAVZIVYMWSZ-UHFFFAOYSA-N
XLogP3.93
TPSA101.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2-amino-5-chlorophenyl)-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The IUPAC name of 3-(2-amino-5-chlorophenyl)-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (CID 122623997) is 3-(2-amino-5-chlorophenyl)-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-(2-amino-5-chlorophenyl)-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The canonical SMILES for 3-(2-amino-5-chlorophenyl)-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is Nc1ccc(Cl)cc1-c1cc2c([n+]([O-])c1)C(O)(c1ncc(-c3cccc(F)c3)[nH]1)CC2.
What is the InChIKey of 3-(2-amino-5-chlorophenyl)-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The InChIKey is ZQTCAVZIVYMWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2/c24-16-4-5-19(26)18(10-16)15-8-14-6-7-23(30,21(14)29(31)12-15)22-27-11-20(28-22)13-2-1-3-17(25)9-13/h1-5,8-12,30H,6-7,26H2,(H,27,28).
What are the key properties of 3-(2-amino-5-chlorophenyl)-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
3-(2-amino-5-chlorophenyl)-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol has a molecular weight of 436.87 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-chlorophenyl)-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is sourced from PubChem (CID 122623997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).