4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C21H19FN4O5 — CID 53291669

IUPAC4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C21H19FN4O5/c1-24(17-11-19(27)25(20(17)28)14-5-3-13(22)4-6-14)12-18-21(29)31-23-26(18)15-7-9-16(30-2)10-8-15/h3-10,17H,11-12H2,1-2H3
InChIKeyQGGBIBSNBLGKHP-UHFFFAOYSA-N
MW426.40 g/mol
LogP0.94
Rot. Bonds6

About 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53291669) has the molecular formula C21H19FN4O5 and a molecular weight of 426.40 g/mol. Its IUPAC name is 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53291669
Molecular FormulaC21H19FN4O5
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C21H19FN4O5/c1-24(17-11-19(27)25(20(17)28)14-5-3-13(22)4-6-14)12-18-21(29)31-23-26(18)15-7-9-16(30-2)10-8-15/h3-10,17H,11-12H2,1-2H3
InChIKeyQGGBIBSNBLGKHP-UHFFFAOYSA-N
XLogP0.94
TPSA102.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53291669) is 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CN(C)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is QGGBIBSNBLGKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5/c1-24(17-11-19(27)25(20(17)28)14-5-3-13(22)4-6-14)12-18-21(29)31-23-26(18)15-7-9-16(30-2)10-8-15/h3-10,17H,11-12H2,1-2H3.
What are the key properties of 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 426.40 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).