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

C20H17FN4O5 — CID 53295424

IUPAC4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CNC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C20H17FN4O5/c1-29-15-8-6-14(7-9-15)25-17(20(28)30-23-25)11-22-16-10-18(26)24(19(16)27)13-4-2-12(21)3-5-13/h2-9,16,22H,10-11H2,1H3
InChIKeyKLGPDGQHEFDMJA-UHFFFAOYSA-N
MW412.38 g/mol
LogP0.59
Rot. Bonds6

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

4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53295424) has the molecular formula C20H17FN4O5 and a molecular weight of 412.38 g/mol. Its IUPAC name is 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53295424
Molecular FormulaC20H17FN4O5
Molecular Weight412.38 g/mol
Exact Mass412.12
IUPAC Name4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CNC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C20H17FN4O5/c1-29-15-8-6-14(7-9-15)25-17(20(28)30-23-25)11-22-16-10-18(26)24(19(16)27)13-4-2-12(21)3-5-13/h2-9,16,22H,10-11H2,1H3
InChIKeyKLGPDGQHEFDMJA-UHFFFAOYSA-N
XLogP0.59
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 50.59
H-Bond Donors ≤ 51
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]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53295424) is 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CNC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is KLGPDGQHEFDMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O5/c1-29-15-8-6-14(7-9-15)25-17(20(28)30-23-25)11-22-16-10-18(26)24(19(16)27)13-4-2-12(21)3-5-13/h2-9,16,22H,10-11H2,1H3.
What are the key properties of 4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 412.38 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 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]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53295424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).