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

C31H21BrFN3O5 — CID 126370719

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

2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126370719) has the molecular formula C31H21BrFN3O5 and a molecular weight of 614.43 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126370719
• Molecular Formula: C31H21BrFN3O5
• Molecular Weight: 614.43 g/mol
• Exact Mass: 613.06
• IUPAC Name: 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1Br)Nc1ccc(F)cc1
• InChI: InChI=1S/C31H21BrFN3O5/c32-26-18-20(11-16-27(26)41-19-28(37)34-22-14-12-21(33)13-15-22)17-25-29(38)35(23-7-3-1-4-8-23)31(40)36(30(25)39)24-9-5-2-6-10-24/h1-18H,19H2,(H,34,37)
• InChIKey: XMKSEYWJRMBXLK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.43
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
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-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126370719) is 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is O=C(COc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1Br)Nc1ccc(F)cc1.

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

The InChIKey is XMKSEYWJRMBXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrFN3O5/c32-26-18-20(11-16-27(26)41-19-28(37)34-22-14-12-21(33)13-15-22)17-25-29(38)35(23-7-3-1-4-8-23)31(40)36(30(25)39)24-9-5-2-6-10-24/h1-18H,19H2,(H,34,37).

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

2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 614.43 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126370719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).