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

C23H21FN4O5 — CID 53291825

IUPAC4-[[cyclopropyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C2CC2)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C23H21FN4O5/c1-32-18-10-8-17(9-11-18)28-20(23(31)33-25-28)13-26(15-6-7-15)19-12-21(29)27(22(19)30)16-4-2-14(24)3-5-16/h2-5,8-11,15,19H,6-7,12-13H2,1H3
InChIKeyUKCOMYCBKBUFFF-UHFFFAOYSA-N
MW452.44 g/mol
LogP1.47
Rot. Bonds7

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

4-[[cyclopropyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53291825) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is 4-[[cyclopropyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[cyclopropyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53291825
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name4-[[cyclopropyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C2CC2)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C23H21FN4O5/c1-32-18-10-8-17(9-11-18)28-20(23(31)33-25-28)13-26(15-6-7-15)19-12-21(29)27(22(19)30)16-4-2-14(24)3-5-16/h2-5,8-11,15,19H,6-7,12-13H2,1H3
InChIKeyUKCOMYCBKBUFFF-UHFFFAOYSA-N
XLogP1.47
TPSA102.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 51.47
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-[[cyclopropyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[cyclopropyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53291825) is 4-[[cyclopropyl-[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-[[cyclopropyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[cyclopropyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CN(C2CC2)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-[[cyclopropyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is UKCOMYCBKBUFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5/c1-32-18-10-8-17(9-11-18)28-20(23(31)33-25-28)13-26(15-6-7-15)19-12-21(29)27(22(19)30)16-4-2-14(24)3-5-16/h2-5,8-11,15,19H,6-7,12-13H2,1H3.
What are the key properties of 4-[[cyclopropyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[[cyclopropyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 452.44 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).