6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole

C23H15FN5O2+ — CID 136504818

IUPAC6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole
SMILESO[n+]1c(-c2ccncc2)[nH]c2cc(-c3c(-c4ccc(F)cc4)nc4occn34)ccc21
InChIInChI=1S/C23H14FN5O2/c24-17-4-1-14(2-5-17)20-21(28-11-12-31-23(28)27-20)16-3-6-19-18(13-16)26-22(29(19)30)15-7-9-25-10-8-15/h1-13,30H/p+1
InChIKeyDFTPCPNGAXUKGX-UHFFFAOYSA-O
MW412.40 g/mol
LogP4.47
Rot. Bonds3

About 6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole

6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole (PubChem CID 136504818) has the molecular formula C23H15FN5O2+ and a molecular weight of 412.40 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole
PubChem CID136504818
Molecular FormulaC23H15FN5O2+
Molecular Weight412.40 g/mol
Exact Mass412.12
IUPAC Name6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole
SMILESO[n+]1c(-c2ccncc2)[nH]c2cc(-c3c(-c4ccc(F)cc4)nc4occn34)ccc21
InChIInChI=1S/C23H14FN5O2/c24-17-4-1-14(2-5-17)20-21(28-11-12-31-23(28)27-20)16-3-6-19-18(13-16)26-22(29(19)30)15-7-9-25-10-8-15/h1-13,30H/p+1
InChIKeyDFTPCPNGAXUKGX-UHFFFAOYSA-O
XLogP4.47
TPSA83.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole?
The IUPAC name of 6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole (CID 136504818) is 6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole is O[n+]1c(-c2ccncc2)[nH]c2cc(-c3c(-c4ccc(F)cc4)nc4occn34)ccc21.
What is the InChIKey of 6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole?
The InChIKey is DFTPCPNGAXUKGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H14FN5O2/c24-17-4-1-14(2-5-17)20-21(28-11-12-31-23(28)27-20)16-3-6-19-18(13-16)26-22(29(19)30)15-7-9-25-10-8-15/h1-13,30H/p+1.
What are the key properties of 6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole?
6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole has a molecular weight of 412.40 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-yl-3H-benzimidazol-1-ium-5-yl)imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 136504818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).