2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide

C25H16BrClFN3O5 — CID 126381211

About 2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126381211) has the molecular formula C25H16BrClFN3O5 and a molecular weight of 572.77 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126381211
• Molecular Formula: C25H16BrClFN3O5
• Molecular Weight: 572.77 g/mol
• Exact Mass: 570.99
• IUPAC Name: 2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1Cl)Nc1ccccc1F
• InChI: InChI=1S/C25H16BrClFN3O5/c26-15-4-3-5-16(12-15)31-24(34)17(23(33)30-25(31)35)10-14-8-9-21(18(27)11-14)36-13-22(32)29-20-7-2-1-6-19(20)28/h1-12H,13H2,(H,29,32)(H,30,33,35)/b17-10+
• InChIKey: BXXULWBAICXWEL-LICLKQGHSA-N
• XLogP: 4.93
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.77
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide (CID 126381211) is 2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1Cl)Nc1ccccc1F.

What is the InChIKey of 2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is BXXULWBAICXWEL-LICLKQGHSA-N. The full InChI is InChI=1S/C25H16BrClFN3O5/c26-15-4-3-5-16(12-15)31-24(34)17(23(33)30-25(31)35)10-14-8-9-21(18(27)11-14)36-13-22(32)29-20-7-2-1-6-19(20)28/h1-12H,13H2,(H,29,32)(H,30,33,35)/b17-10+.

What are the key properties of 2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?

2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 572.77 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126381211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).