(5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C20H18FN3O4 — CID 124550474

IUPAC(5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(N2CCCC2)cc1F
InChIInChI=1S/C20H18FN3O4/c21-17-11-14(23-7-1-2-8-23)6-5-13(17)10-16-18(25)22-20(27)24(19(16)26)12-15-4-3-9-28-15/h3-6,9-11H,1-2,7-8,12H2,(H,22,25,27)/b16-10+
InChIKeyYYISVVYRISBIRT-MHWRWJLKSA-N
MW383.38 g/mol
LogP2.68
Rot. Bonds4

About (5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124550474) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is (5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID124550474
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name(5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(N2CCCC2)cc1F
InChIInChI=1S/C20H18FN3O4/c21-17-11-14(23-7-1-2-8-23)6-5-13(17)10-16-18(25)22-20(27)24(19(16)26)12-15-4-3-9-28-15/h3-6,9-11H,1-2,7-8,12H2,(H,22,25,27)/b16-10+
InChIKeyYYISVVYRISBIRT-MHWRWJLKSA-N
XLogP2.68
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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

1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3918951
5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2893043
1-(furan-2-ylmethyl)-5-[(2-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4304218
(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21233806
(5Z)-1-(furan-2-ylmethyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1335079
(5E)-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6057592
(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126401054
(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2481172
(5E)-1-(2,3-dichlorophenyl)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126103879
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 124550580
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2894746
1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1388439

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 124550474) is (5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(N2CCCC2)cc1F.
What is the InChIKey of (5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YYISVVYRISBIRT-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H18FN3O4/c21-17-11-14(23-7-1-2-8-23)6-5-13(17)10-16-18(25)22-20(27)24(19(16)26)12-15-4-3-9-28-15/h3-6,9-11H,1-2,7-8,12H2,(H,22,25,27)/b16-10+.
What are the key properties of (5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 383.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124550474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).