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

C26H23FN2O6 — CID 51578292

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

(3S,3aR,6aS)-5-(4-fluorophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51578292) has the molecular formula C26H23FN2O6 and a molecular weight of 478.48 g/mol. Its IUPAC name is (3S,3aR,6aS)-5-(4-fluorophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-5-(4-fluorophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51578292
• Molecular Formula: C26H23FN2O6
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.15
• IUPAC Name: (3S,3aR,6aS)-5-(4-fluorophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C26H23FN2O6/c1-32-19-13-15(14-20(33-2)23(19)34-3)22-21-24(35-29(22)18-7-5-4-6-8-18)26(31)28(25(21)30)17-11-9-16(27)10-12-17/h4-14,21-22,24H,1-3H3/t21-,22-,24+/m1/s1
• InChIKey: JWRCGTJYUIJFDO-AKFKNWHVSA-N
• XLogP: 3.90
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-5-(4-fluorophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51578292) is (3S,3aR,6aS)-5-(4-fluorophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aS)-5-(4-fluorophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC.

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

The InChIKey is JWRCGTJYUIJFDO-AKFKNWHVSA-N. The full InChI is InChI=1S/C26H23FN2O6/c1-32-19-13-15(14-20(33-2)23(19)34-3)22-21-24(35-29(22)18-7-5-4-6-8-18)26(31)28(25(21)30)17-11-9-16(27)10-12-17/h4-14,21-22,24H,1-3H3/t21-,22-,24+/m1/s1.

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

(3S,3aR,6aS)-5-(4-fluorophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 478.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-5-(4-fluorophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51578292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).