(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C22H16FN3O3 — CID 5389373

IUPAC(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O3/c23-16-8-6-15(7-9-16)20(27)18-19(17-5-1-2-11-25-17)26(22(29)21(18)28)13-14-4-3-10-24-12-14/h1-12,19,27H,13H2/b20-18-
InChIKeyUFCWSYFXRZXPEL-ZZEZOPTASA-N
MW389.39 g/mol
LogP3.24
Rot. Bonds4

About (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 5389373) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID5389373
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O3/c23-16-8-6-15(7-9-16)20(27)18-19(17-5-1-2-11-25-17)26(22(29)21(18)28)13-14-4-3-10-24-12-14/h1-12,19,27H,13H2/b20-18-
InChIKeyUFCWSYFXRZXPEL-ZZEZOPTASA-N
XLogP3.24
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 5389373) is (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1.
What is the InChIKey of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is UFCWSYFXRZXPEL-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H16FN3O3/c23-16-8-6-15(7-9-16)20(27)18-19(17-5-1-2-11-25-17)26(22(29)21(18)28)13-14-4-3-10-24-12-14/h1-12,19,27H,13H2/b20-18-.
What are the key properties of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 389.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5389373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).