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

C22H22FN3O4 — CID 5389384

IUPAC(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCOCC2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O4/c23-16-6-4-15(5-7-16)20(27)18-19(17-3-1-2-8-24-17)26(22(29)21(18)28)10-9-25-11-13-30-14-12-25/h1-8,19,27H,9-14H2/b20-18-
InChIKeyQMSVAIGRYCDVIZ-ZZEZOPTASA-N
MW411.43 g/mol
LogP1.97
Rot. Bonds5

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

(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 5389384) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID5389384
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCOCC2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O4/c23-16-6-4-15(5-7-16)20(27)18-19(17-3-1-2-8-24-17)26(22(29)21(18)28)10-9-25-11-13-30-14-12-25/h1-8,19,27H,9-14H2/b20-18-
InChIKeyQMSVAIGRYCDVIZ-ZZEZOPTASA-N
XLogP1.97
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.97
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 (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 5389384) is (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CCN2CCOCC2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1.
What is the InChIKey of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is QMSVAIGRYCDVIZ-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H22FN3O4/c23-16-6-4-15(5-7-16)20(27)18-19(17-3-1-2-8-24-17)26(22(29)21(18)28)10-9-25-11-13-30-14-12-25/h1-8,19,27H,9-14H2/b20-18-.
What are the key properties of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 411.43 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 5389384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).