2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C27H21BrFN3O6 — CID 21378040

About 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 21378040) has the molecular formula C27H21BrFN3O6 and a molecular weight of 582.38 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 21378040
• Molecular Formula: C27H21BrFN3O6
• Molecular Weight: 582.38 g/mol
• Exact Mass: 581.06
• IUPAC Name: 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H21BrFN3O6/c1-15-5-3-4-6-21(15)32-26(35)19(25(34)31-27(32)36)11-16-12-20(28)24(22(13-16)37-2)38-14-23(33)30-18-9-7-17(29)8-10-18/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b19-11+
• InChIKey: CIQUJGMNVJMGQB-YBFXNURJSA-N
• XLogP: 4.59
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.38
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
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 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 21378040) is 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is CIQUJGMNVJMGQB-YBFXNURJSA-N. The full InChI is InChI=1S/C27H21BrFN3O6/c1-15-5-3-4-6-21(15)32-26(35)19(25(34)31-27(32)36)11-16-12-20(28)24(22(13-16)37-2)38-14-23(33)30-18-9-7-17(29)8-10-18/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b19-11+.

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

2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 582.38 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21378040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).