ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate

C25H24F3N3O6 — CID 131709507

About ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate

ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709507) has the molecular formula C25H24F3N3O6 and a molecular weight of 519.48 g/mol. Its IUPAC name is ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 131709507
• Molecular Formula: C25H24F3N3O6
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.16
• IUPAC Name: ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)OCC(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
• InChI: InChI=1S/C25H24F3N3O6/c1-4-36-23(34)17-12-30(16-8-9-19-20(10-16)37-13-21(32)29(19)3)24(35)31(22(17)33)11-15-6-5-7-18(14(15)2)25(26,27)28/h5-10,17H,4,11-13H2,1-3H3
• InChIKey: YUASVJCWYIZUOV-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 96.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709507) is ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

What is the SMILES notation for ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)OCC(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O.

What is the InChIKey of ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?

The InChIKey is YUASVJCWYIZUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O6/c1-4-36-23(34)17-12-30(16-8-9-19-20(10-16)37-13-21(32)29(19)3)24(35)31(22(17)33)11-15-6-5-7-18(14(15)2)25(26,27)28/h5-10,17H,4,11-13H2,1-3H3.

What are the key properties of ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?

ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 519.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).