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

C23H19BrFN3O6 — CID 126386617

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

(5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126386617) has the molecular formula C23H19BrFN3O6 and a molecular weight of 532.32 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126386617
• Molecular Formula: C23H19BrFN3O6
• Molecular Weight: 532.32 g/mol
• Exact Mass: 531.04
• IUPAC Name: (5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1
• InChI: InChI=1S/C23H19BrFN3O6/c24-16-12-14(5-6-19(16)34-13-20(29)27-7-9-33-10-8-27)11-15-21(30)26-23(32)28(22(15)31)18-4-2-1-3-17(18)25/h1-6,11-12H,7-10,13H2,(H,26,30,32)/b15-11+
• InChIKey: XJZGTAGHDCFPAM-RVDMUPIBSA-N
• XLogP: 2.49
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.32
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 126386617) is (5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1.

What is the InChIKey of (5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is XJZGTAGHDCFPAM-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H19BrFN3O6/c24-16-12-14(5-6-19(16)34-13-20(29)27-7-9-33-10-8-27)11-15-21(30)26-23(32)28(22(15)31)18-4-2-1-3-17(18)25/h1-6,11-12H,7-10,13H2,(H,26,30,32)/b15-11+.

What are the key properties of (5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 532.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126386617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).