(4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C29H25F3N4O4 — CID 98442371

About (4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 98442371) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is (4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: (4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 98442371
• Molecular Formula: C29H25F3N4O4
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.18
• IUPAC Name: (4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: COc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@]3(C(=O)NC(=O)N(c4ccccc4)C3=O)[C@@H]2C1
• InChI: InChI=1S/C29H25F3N4O4/c1-40-23-10-6-5-9-22(23)34-13-14-35-21-12-11-19(29(30,31)32)15-18(21)16-28(24(35)17-34)25(37)33-27(39)36(26(28)38)20-7-3-2-4-8-20/h2-12,15,24H,13-14,16-17H2,1H3,(H,33,37,39)/t24-,28-/m0/s1
• InChIKey: CYDBEFKLZRPVJK-CUBQBAPOSA-N
• XLogP: 4.23
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
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 (4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The IUPAC name of (4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 98442371) is (4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

What is the SMILES notation for (4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The canonical SMILES for (4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is COc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@]3(C(=O)NC(=O)N(c4ccccc4)C3=O)[C@@H]2C1.

What is the InChIKey of (4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is CYDBEFKLZRPVJK-CUBQBAPOSA-N. The full InChI is InChI=1S/C29H25F3N4O4/c1-40-23-10-6-5-9-22(23)34-13-14-35-21-12-11-19(29(30,31)32)15-18(21)16-28(24(35)17-34)25(37)33-27(39)36(26(28)38)20-7-3-2-4-8-20/h2-12,15,24H,13-14,16-17H2,1H3,(H,33,37,39)/t24-,28-/m0/s1.

What are the key properties of (4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

(4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 550.54 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aR,5S)-3'-(2-methoxyphenyl)-1-phenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 98442371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).