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

C22H16BrN3O3 — CID 6560510

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

(3S,3aS,6aR)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6560510) has the molecular formula C22H16BrN3O3 and a molecular weight of 450.29 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6560510
• Molecular Formula: C22H16BrN3O3
• Molecular Weight: 450.29 g/mol
• Exact Mass: 449.04
• IUPAC Name: (3S,3aS,6aR)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@@H](c3ccccn3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C22H16BrN3O3/c23-14-9-11-15(12-10-14)25-21(27)18-19(17-8-4-5-13-24-17)26(29-20(18)22(25)28)16-6-2-1-3-7-16/h1-13,18-20H/t18-,19+,20+/m0/s1
• InChIKey: PXQSRQFGAHTJNW-XUVXKRRUSA-N
• XLogP: 3.90
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.29
LogP ≤ 5	3.90
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,3aS,6aR)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aR)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6560510) is (3S,3aS,6aR)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aS,6aR)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](c3ccccn3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1.

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

The InChIKey is PXQSRQFGAHTJNW-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H16BrN3O3/c23-14-9-11-15(12-10-14)25-21(27)18-19(17-8-4-5-13-24-17)26(29-20(18)22(25)28)16-6-2-1-3-7-16/h1-13,18-20H/t18-,19+,20+/m0/s1.

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

(3S,3aS,6aR)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 450.29 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6560510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).