1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C27H20FN3O3 — CID 4561290

About 1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4561290) has the molecular formula C27H20FN3O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 4561290
• Molecular Formula: C27H20FN3O3
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.15
• IUPAC Name: 1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=Cc1cn(Cc2ccccc2F)c2ccccc12
• InChI: InChI=1S/C27H20FN3O3/c28-23-12-6-4-10-19(23)16-30-17-20(21-11-5-7-13-24(21)30)14-22-25(32)29-27(34)31(26(22)33)15-18-8-2-1-3-9-18/h1-14,17H,15-16H2,(H,29,32,34)
• InChIKey: NICPBRIZSIISEM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 4561290) is 1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=Cc1cn(Cc2ccccc2F)c2ccccc12.

What is the InChIKey of 1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is NICPBRIZSIISEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3/c28-23-12-6-4-10-19(23)16-30-17-20(21-11-5-7-13-24(21)30)14-22-25(32)29-27(34)31(26(22)33)15-18-8-2-1-3-9-18/h1-14,17H,15-16H2,(H,29,32,34).

What are the key properties of 1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 453.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4561290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).