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

C26H17BrClN3O3 — CID 98352455

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

(3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98352455) has the molecular formula C26H17BrClN3O3 and a molecular weight of 534.80 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98352455
• Molecular Formula: C26H17BrClN3O3
• Molecular Weight: 534.80 g/mol
• Exact Mass: 533.01
• IUPAC Name: (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)-2-phenyl-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]2c2cc3ccccc3nc2Cl)C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C26H17BrClN3O3/c27-16-10-12-17(13-11-16)30-25(32)21-22(19-14-15-6-4-5-9-20(15)29-24(19)28)31(34-23(21)26(30)33)18-7-2-1-3-8-18/h1-14,21-23H/t21-,22-,23-/m0/s1
• InChIKey: KQNQGMTYKQPGDF-VABKMULXSA-N
• XLogP: 5.70
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.80
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98352455) is (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)-2-phenyl-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]2c2cc3ccccc3nc2Cl)C(=O)N1c1ccc(Br)cc1.

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

The InChIKey is KQNQGMTYKQPGDF-VABKMULXSA-N. The full InChI is InChI=1S/C26H17BrClN3O3/c27-16-10-12-17(13-11-16)30-25(32)21-22(19-14-15-6-4-5-9-20(15)29-24(19)28)31(34-23(21)26(30)33)18-7-2-1-3-8-18/h1-14,21-23H/t21-,22-,23-/m0/s1.

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

(3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 534.80 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98352455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).