(4'aS,5R)-1,3'-diphenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C28H23F3N4O3 — CID 98442341

About (4'aS,5R)-1,3'-diphenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aS,5R)-1,3'-diphenyl-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 98442341) has the molecular formula C28H23F3N4O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is (4'aS,5R)-1,3'-diphenyl-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'aS,5R)-1,3'-diphenyl-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: 98442341
• Molecular Formula: C28H23F3N4O3
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.17
• IUPAC Name: (4'aS,5R)-1,3'-diphenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: O=C1NC(=O)[C@]2(Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1
• InChI: InChI=1S/C28H23F3N4O3/c29-28(30,31)19-11-12-22-18(15-19)16-27(23-17-33(13-14-34(22)23)20-7-3-1-4-8-20)24(36)32-26(38)35(25(27)37)21-9-5-2-6-10-21/h1-12,15,23H,13-14,16-17H2,(H,32,36,38)/t23-,27-/m1/s1
• InChIKey: XWSJDULEXRRADF-YIXXDRMTSA-N
• XLogP: 4.23
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	4.23
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 (4'aS,5R)-1,3'-diphenyl-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'aS,5R)-1,3'-diphenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 98442341) is (4'aS,5R)-1,3'-diphenyl-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'aS,5R)-1,3'-diphenyl-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'aS,5R)-1,3'-diphenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is O=C1NC(=O)[C@]2(Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1.

What is the InChIKey of (4'aS,5R)-1,3'-diphenyl-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 XWSJDULEXRRADF-YIXXDRMTSA-N. The full InChI is InChI=1S/C28H23F3N4O3/c29-28(30,31)19-11-12-22-18(15-19)16-27(23-17-33(13-14-34(22)23)20-7-3-1-4-8-20)24(36)32-26(38)35(25(27)37)21-9-5-2-6-10-21/h1-12,15,23H,13-14,16-17H2,(H,32,36,38)/t23-,27-/m1/s1.

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

(4'aS,5R)-1,3'-diphenyl-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 520.51 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aS,5R)-1,3'-diphenyl-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 98442341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).