(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

C21H13FN2O4 — CID 126017539

IUPAC(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C21H13FN2O4/c22-14-6-4-5-13(11-14)18-10-9-16(28-18)12-17-19(25)23-21(27)24(20(17)26)15-7-2-1-3-8-15/h1-12H,(H,23,25,27)/b17-12+
InChIKeyDXYFCIBFMSDTEY-SFQUDFHCSA-N
MW376.34 g/mol
LogP3.75
Rot. Bonds3

About (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126017539) has the molecular formula C21H13FN2O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID126017539
Molecular FormulaC21H13FN2O4
Molecular Weight376.34 g/mol
Exact Mass376.09
IUPAC Name(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C21H13FN2O4/c22-14-6-4-5-13(11-14)18-10-9-16(28-18)12-17-19(25)23-21(27)24(20(17)26)15-7-2-1-3-8-15/h1-12H,(H,23,25,27)/b17-12+
InChIKeyDXYFCIBFMSDTEY-SFQUDFHCSA-N
XLogP3.75
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126025909
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126021007
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126228668
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333845
4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
CID 6517121
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
(5E)-3-(3-chlorophenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 126094600
1-(4-fluorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893458
(5E)-1-(2,3-dimethylphenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126020946
1-(3-chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3750689
1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341344
(5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 56726996

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 126017539) is (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(F)c2)o1.
What is the InChIKey of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is DXYFCIBFMSDTEY-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H13FN2O4/c22-14-6-4-5-13(11-14)18-10-9-16(28-18)12-17-19(25)23-21(27)24(20(17)26)15-7-2-1-3-8-15/h1-12H,(H,23,25,27)/b17-12+.
What are the key properties of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 376.34 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126017539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).