(3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H17BrN2O3 — CID 41066945

About (3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 41066945) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 41066945
• Molecular Formula: C23H17BrN2O3
• Molecular Weight: 449.30 g/mol
• Exact Mass: 448.04
• IUPAC Name: (3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccccc2)C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C23H17BrN2O3/c24-16-11-13-17(14-12-16)25-22(27)19-20(15-7-3-1-4-8-15)26(29-21(19)23(25)28)18-9-5-2-6-10-18/h1-14,19-21H/t19-,20+,21-/m0/s1
• InChIKey: YXEPNMZUECRAEI-HBMCJLEFSA-N
• XLogP: 4.50
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.30
LogP ≤ 5	4.50
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,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 41066945) is (3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccccc2)C(=O)N1c1ccc(Br)cc1.

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

The InChIKey is YXEPNMZUECRAEI-HBMCJLEFSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c24-16-11-13-17(14-12-16)25-22(27)19-20(15-7-3-1-4-8-15)26(29-21(19)23(25)28)18-9-5-2-6-10-18/h1-14,19-21H/t19-,20+,21-/m0/s1.

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

(3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 449.30 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 41066945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).