(3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H21FN2O4 — CID 42579018

About (3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 42579018) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is (3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 42579018
• Molecular Formula: C25H21FN2O4
• Molecular Weight: 432.45 g/mol
• Exact Mass: 432.15
• IUPAC Name: (3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@]32C)cc1
• InChI: InChI=1S/C25H21FN2O4/c1-25-21(16-8-14-20(31-2)15-9-16)28(19-6-4-3-5-7-19)32-22(25)23(29)27(24(25)30)18-12-10-17(26)11-13-18/h3-15,21-22H,1-2H3/t21-,22+,25+/m0/s1
• InChIKey: NMDGAVCPYORKSW-SGIRGMQISA-N
• XLogP: 4.28
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 42579018) is (3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@]32C)cc1.

What is the InChIKey of (3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is NMDGAVCPYORKSW-SGIRGMQISA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-25-21(16-8-14-20(31-2)15-9-16)28(19-6-4-3-5-7-19)32-22(25)23(29)27(24(25)30)18-12-10-17(26)11-13-18/h3-15,21-22H,1-2H3/t21-,22+,25+/m0/s1.

What are the key properties of (3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 432.45 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 42579018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).