1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

C23H20F3N3O6 — CID 131709452

About 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709452) has the molecular formula C23H20F3N3O6 and a molecular weight of 491.42 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709452
• Molecular Formula: C23H20F3N3O6
• Molecular Weight: 491.42 g/mol
• Exact Mass: 491.13
• IUPAC Name: 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc4c(c3)COC(=O)N4C)C2=O)cccc1C(F)(F)F
• InChI: InChI=1S/C23H20F3N3O6/c1-12-13(4-3-5-17(12)23(24,25)26)9-29-19(30)16(20(31)32)10-28(21(29)33)15-6-7-18-14(8-15)11-35-22(34)27(18)2/h3-8,16H,9-11H2,1-2H3,(H,31,32)
• InChIKey: SYQWDAYQSDRWNI-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.42
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709452) is 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

What is the SMILES notation for 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc4c(c3)COC(=O)N4C)C2=O)cccc1C(F)(F)F.

What is the InChIKey of 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The InChIKey is SYQWDAYQSDRWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O6/c1-12-13(4-3-5-17(12)23(24,25)26)9-29-19(30)16(20(31)32)10-28(21(29)33)15-6-7-18-14(8-15)11-35-22(34)27(18)2/h3-8,16H,9-11H2,1-2H3,(H,31,32).

What are the key properties of 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 491.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).