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

C22H16ClFN7O2+ — CID 122632627

IUPAC3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
SMILESO[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(O)(c1nc3ccc(F)cc3[nH]1)CC2
InChIInChI=1S/C22H16ClFN7O2/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/h1-4,7-11,32-33H,5-6H2,(H,26,27)/q+1
InChIKeyGKZZBGVSUGSWHW-UHFFFAOYSA-N
MW464.87 g/mol
LogP2.70
Rot. Bonds3

About 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-hydroxy-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-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (PubChem CID 122632627) has the molecular formula C22H16ClFN7O2+ and a molecular weight of 464.87 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.

Molecular Properties

Compound Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
PubChem CID122632627
Molecular FormulaC22H16ClFN7O2+
Molecular Weight464.87 g/mol
Exact Mass464.10
IUPAC Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
SMILESO[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(O)(c1nc3ccc(F)cc3[nH]1)CC2
InChIInChI=1S/C22H16ClFN7O2/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/h1-4,7-11,32-33H,5-6H2,(H,26,27)/q+1
InChIKeyGKZZBGVSUGSWHW-UHFFFAOYSA-N
XLogP2.70
TPSA116.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

US10081617, Example 118
CID 122632613
US10081617, Example 106
CID 136215517
US10081617, Example 72
CID 122623871
US10081617, Example 83
CID 122623874
US10081617, Example 60
CID 122623920
US10081617, Example 25
CID 122623922
US10081617, Example 77
CID 122623953
US10081617, Example 26
CID 122623962
US10081617, Example 3
CID 122623995
US10081617, Example 71
CID 122632718
US10081617, Example 111
CID 134358290
US10081617, Example 23
CID 136215504

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-hydroxy-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-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (CID 122632627) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-hydroxy-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-hydroxy-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-hydroxy-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-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The InChIKey is GKZZBGVSUGSWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN7O2/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/h1-4,7-11,32-33H,5-6H2,(H,26,27)/q+1.
What are the key properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(6-fluoro-1H-benzimidazol-2-yl)-1-hydroxy-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-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol has a molecular weight of 464.87 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 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-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is sourced from PubChem (CID 122632627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).