(3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H21FN2O3 — CID 987210

About (3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 987210) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is (3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 987210
• Molecular Formula: C25H21FN2O3
• Molecular Weight: 416.45 g/mol
• Exact Mass: 416.15
• IUPAC Name: (3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccccc1N1O[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C25H21FN2O3/c1-16-7-5-6-10-20(16)28-22(18-11-13-19(26)14-12-18)21-23(31-28)25(30)27(24(21)29)15-17-8-3-2-4-9-17/h2-14,21-23H,15H2,1H3/t21-,22-,23+/m1/s1
• InChIKey: HJUZSVABEJEWRC-ZLNRFVROSA-N
• XLogP: 4.18
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.45
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 987210) is (3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccccc1N1O[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]1c1ccc(F)cc1.

What is the InChIKey of (3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is HJUZSVABEJEWRC-ZLNRFVROSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-16-7-5-6-10-20(16)28-22(18-11-13-19(26)14-12-18)21-23(31-28)25(30)27(24(21)29)15-17-8-3-2-4-9-17/h2-14,21-23H,15H2,1H3/t21-,22-,23+/m1/s1.

What are the key properties of (3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 416.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 987210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).