3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide

C22H19BrFN3O2 — CID 169446917

IUPAC3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide
SMILESO=C(CCC[n+]1ccc(-n2c(=O)[nH]c3ccccc32)cc1)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C22H18FN3O2.BrH/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28;/h1-2,4-5,7-12,14-15H,3,6,13H2;1H
InChIKeyOHQXHFLUDOFANL-UHFFFAOYSA-N
MW456.32 g/mol
LogP0.41
Rot. Bonds6

About 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide

3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide (PubChem CID 169446917) has the molecular formula C22H19BrFN3O2 and a molecular weight of 456.32 g/mol. Its IUPAC name is 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide.

Molecular Properties

Compound Name3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide
PubChem CID169446917
Molecular FormulaC22H19BrFN3O2
Molecular Weight456.32 g/mol
Exact Mass455.06
IUPAC Name3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide
SMILESO=C(CCC[n+]1ccc(-n2c(=O)[nH]c3ccccc32)cc1)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C22H18FN3O2.BrH/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28;/h1-2,4-5,7-12,14-15H,3,6,13H2;1H
InChIKeyOHQXHFLUDOFANL-UHFFFAOYSA-N
XLogP0.41
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide?
The IUPAC name of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide (CID 169446917) is 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide.
What is the SMILES notation for 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide?
The canonical SMILES for 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide is O=C(CCC[n+]1ccc(-n2c(=O)[nH]c3ccccc32)cc1)c1ccc(F)cc1.[Br-].
What is the InChIKey of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide?
The InChIKey is OHQXHFLUDOFANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2.BrH/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28;/h1-2,4-5,7-12,14-15H,3,6,13H2;1H.
What are the key properties of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide?
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide has a molecular weight of 456.32 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-1-ium-4-yl]-1H-benzimidazol-2-one bromide is sourced from PubChem (CID 169446917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).