(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione

C23H22FN3O5 — CID 126098254

IUPAC(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=C1\C(=O)NC(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C23H22FN3O5/c1-31-19-13-18(26-8-3-4-9-26)20(32-2)11-14(19)10-17-21(28)25-23(30)27(22(17)29)16-7-5-6-15(24)12-16/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,25,28,30)/b17-10+
InChIKeyVPHDIVGDRPSSPI-LICLKQGHSA-N
MW439.44 g/mol
LogP3.11
Rot. Bonds5

About (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126098254) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126098254
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=C1\C(=O)NC(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C23H22FN3O5/c1-31-19-13-18(26-8-3-4-9-26)20(32-2)11-14(19)10-17-21(28)25-23(30)27(22(17)29)16-7-5-6-15(24)12-16/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,25,28,30)/b17-10+
InChIKeyVPHDIVGDRPSSPI-LICLKQGHSA-N
XLogP3.11
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126401065
3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 1004687
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126107747
5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113282
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028299
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 751973
5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6821678
(5E)-1-(3-bromophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1349319
(5E)-1-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2246277
5-[(4-fluorophenyl)methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 873287
1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353274
(5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6077984

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 126098254) is (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione is COc1cc(N2CCCC2)c(OC)cc1/C=C1\C(=O)NC(=O)N(c2cccc(F)c2)C1=O.
What is the InChIKey of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is VPHDIVGDRPSSPI-LICLKQGHSA-N. The full InChI is InChI=1S/C23H22FN3O5/c1-31-19-13-18(26-8-3-4-9-26)20(32-2)11-14(19)10-17-21(28)25-23(30)27(22(17)29)16-7-5-6-15(24)12-16/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,25,28,30)/b17-10+.
What are the key properties of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 439.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126098254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).