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

C21H17BrFN3O3 — CID 1304743

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

1-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1304743) has the molecular formula C21H17BrFN3O3 and a molecular weight of 458.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 1304743
• Molecular Formula: C21H17BrFN3O3
• Molecular Weight: 458.29 g/mol
• Exact Mass: 457.04
• IUPAC Name: 1-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(N2CCCC2)c(F)c1
• InChI: InChI=1S/C21H17BrFN3O3/c22-14-4-3-5-15(12-14)26-20(28)16(19(27)24-21(26)29)10-13-6-7-18(17(23)11-13)25-8-1-2-9-25/h3-7,10-12H,1-2,8-9H2,(H,24,27,29)
• InChIKey: UMENBRUNXFZFRX-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.29
LogP ≤ 5	3.85
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': 'anil_di_alk_B(251)', '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-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1304743) is 1-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(N2CCCC2)c(F)c1.

What is the InChIKey of 1-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is UMENBRUNXFZFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O3/c22-14-4-3-5-15(12-14)26-20(28)16(19(27)24-21(26)29)10-13-6-7-18(17(23)11-13)25-8-1-2-9-25/h3-7,10-12H,1-2,8-9H2,(H,24,27,29).

What are the key properties of 1-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

1-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 458.29 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1304743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).