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

C24H20F3N3O6 — CID 131709453

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

1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid (PubChem CID 131709453) has the molecular formula C24H20F3N3O6 and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709453
• Molecular Formula: C24H20F3N3O6
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.13
• IUPAC Name: 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
• SMILES: CN1C(=O)OCc2cc(N3CC(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O)ccc21
• InChI: InChI=1S/C24H20F3N3O6/c1-28-18-7-5-13(9-12(18)11-36-23(28)35)29-10-16(21(32)33)20(31)30(22(29)34)19-8-6-14-15(19)3-2-4-17(14)24(25,26)27/h2-5,7,9,16,19H,6,8,10-11H2,1H3,(H,32,33)/t16?,19-/m1/s1
• InChIKey: APEXTQYVLYTGDD-LRTDYKAYSA-N
• XLogP: 3.95
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	3.95
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)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid (CID 131709453) is 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid.

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

The canonical SMILES for 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid is CN1C(=O)OCc2cc(N3CC(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O)ccc21.

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

The InChIKey is APEXTQYVLYTGDD-LRTDYKAYSA-N. The full InChI is InChI=1S/C24H20F3N3O6/c1-28-18-7-5-13(9-12(18)11-36-23(28)35)29-10-16(21(32)33)20(31)30(22(29)34)19-8-6-14-15(19)3-2-4-17(14)24(25,26)27/h2-5,7,9,16,19H,6,8,10-11H2,1H3,(H,32,33)/t16?,19-/m1/s1.

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

1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid has a molecular weight of 503.43 g/mol, XLogP of 3.95, 3 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)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).