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

C27H21BrFN3O5 — CID 126387319

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

2-[2-bromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126387319) has the molecular formula C27H21BrFN3O5 and a molecular weight of 566.38 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126387319
• Molecular Formula: C27H21BrFN3O5
• Molecular Weight: 566.38 g/mol
• Exact Mass: 565.06
• IUPAC Name: 2-[2-bromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4F)c(Br)c3)C2=O)cc1C
• InChI: InChI=1S/C27H21BrFN3O5/c1-15-7-9-18(11-16(15)2)32-26(35)19(25(34)31-27(32)36)12-17-8-10-23(20(28)13-17)37-14-24(33)30-22-6-4-3-5-21(22)29/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b19-12-
• InChIKey: OKGOXBDNPBUCCL-UNOMPAQXSA-N
• XLogP: 4.89
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.38
LogP ≤ 5	4.89
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-[2-bromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126387319) is 2-[2-bromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4F)c(Br)c3)C2=O)cc1C.

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

The InChIKey is OKGOXBDNPBUCCL-UNOMPAQXSA-N. The full InChI is InChI=1S/C27H21BrFN3O5/c1-15-7-9-18(11-16(15)2)32-26(35)19(25(34)31-27(32)36)12-17-8-10-23(20(28)13-17)37-14-24(33)30-22-6-4-3-5-21(22)29/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b19-12-.

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

2-[2-bromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 566.38 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126387319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).