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

C25H19BrN2O4 — CID 98355241

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

(3S,3aR,6aR)-5-(3-acetylphenyl)-3-(3-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98355241) has the molecular formula C25H19BrN2O4 and a molecular weight of 491.34 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(3-acetylphenyl)-3-(3-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-(3-acetylphenyl)-3-(3-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98355241
• Molecular Formula: C25H19BrN2O4
• Molecular Weight: 491.34 g/mol
• Exact Mass: 490.05
• IUPAC Name: (3S,3aR,6aR)-5-(3-acetylphenyl)-3-(3-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Br)c4)N(c4ccccc4)O[C@H]3C2=O)c1
• InChI: InChI=1S/C25H19BrN2O4/c1-15(29)16-7-6-12-20(14-16)27-24(30)21-22(17-8-5-9-18(26)13-17)28(32-23(21)25(27)31)19-10-3-2-4-11-19/h2-14,21-23H,1H3/t21-,22-,23-/m1/s1
• InChIKey: HNZPIYWRPAOGKF-DNVJHFABSA-N
• XLogP: 4.70
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.34
LogP ≤ 5	4.70
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,6aR)-5-(3-acetylphenyl)-3-(3-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-(3-acetylphenyl)-3-(3-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98355241) is (3S,3aR,6aR)-5-(3-acetylphenyl)-3-(3-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-5-(3-acetylphenyl)-3-(3-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Br)c4)N(c4ccccc4)O[C@H]3C2=O)c1.

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

The InChIKey is HNZPIYWRPAOGKF-DNVJHFABSA-N. The full InChI is InChI=1S/C25H19BrN2O4/c1-15(29)16-7-6-12-20(14-16)27-24(30)21-22(17-8-5-9-18(26)13-17)28(32-23(21)25(27)31)19-10-3-2-4-11-19/h2-14,21-23H,1H3/t21-,22-,23-/m1/s1.

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

(3S,3aR,6aR)-5-(3-acetylphenyl)-3-(3-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 491.34 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(3-acetylphenyl)-3-(3-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98355241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).