4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C23H24FN3O4 — CID 3496149

IUPAC4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)C(c2ccccn2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O4/c24-17-7-5-16(6-8-17)21(28)19-20(18-4-1-2-9-25-18)27(23(30)22(19)29)11-3-10-26-12-14-31-15-13-26/h1-2,4-9,20,28H,3,10-15H2
InChIKeyZQGMLLVMRUONCE-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.36
Rot. Bonds6

About 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 3496149) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID3496149
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)C(c2ccccn2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O4/c24-17-7-5-16(6-8-17)21(28)19-20(18-4-1-2-9-25-18)27(23(30)22(19)29)11-3-10-26-12-14-31-15-13-26/h1-2,4-9,20,28H,3,10-15H2
InChIKeyZQGMLLVMRUONCE-UHFFFAOYSA-N
XLogP2.36
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 3496149) is 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)C(c2ccccn2)C1=C(O)c1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZQGMLLVMRUONCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c24-17-7-5-16(6-8-17)21(28)19-20(18-4-1-2-9-25-18)27(23(30)22(19)29)11-3-10-26-12-14-31-15-13-26/h1-2,4-9,20,28H,3,10-15H2.
What are the key properties of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 425.46 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3496149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).