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

C25H22F3N3O5 — CID 131709461

About 1-(1-methyl-2-oxo-3,4-dihydroquinolin-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-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid (PubChem CID 131709461) has the molecular formula C25H22F3N3O5 and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-3,4-dihydroquinolin-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-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709461
• Molecular Formula: C25H22F3N3O5
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.15
• IUPAC Name: 1-(1-methyl-2-oxo-3,4-dihydroquinolin-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)CCc2cc(N3CC(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O)ccc21
• InChI: InChI=1S/C25H22F3N3O5/c1-29-19-8-6-14(11-13(19)5-10-21(29)32)30-12-17(23(34)35)22(33)31(24(30)36)20-9-7-15-16(20)3-2-4-18(15)25(26,27)28/h2-4,6,8,11,17,20H,5,7,9-10,12H2,1H3,(H,34,35)/t17?,20-/m1/s1
• InChIKey: SCYNCGQNTBHNTD-UUSAFJCLSA-N
• XLogP: 3.77
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-3,4-dihydroquinolin-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-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid (CID 131709461) is 1-(1-methyl-2-oxo-3,4-dihydroquinolin-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-3,4-dihydroquinolin-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-3,4-dihydroquinolin-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)CCc2cc(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-3,4-dihydroquinolin-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 SCYNCGQNTBHNTD-UUSAFJCLSA-N. The full InChI is InChI=1S/C25H22F3N3O5/c1-29-19-8-6-14(11-13(19)5-10-21(29)32)30-12-17(23(34)35)22(33)31(24(30)36)20-9-7-15-16(20)3-2-4-18(15)25(26,27)28/h2-4,6,8,11,17,20H,5,7,9-10,12H2,1H3,(H,34,35)/t17?,20-/m1/s1.

What are the key properties of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-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-3,4-dihydroquinolin-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 501.46 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-methyl-2-oxo-3,4-dihydroquinolin-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 131709461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).