(3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H18BrFN2O3 — CID 98360604

About (3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360604) has the molecular formula C24H18BrFN2O3 and a molecular weight of 481.32 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98360604
• Molecular Formula: C24H18BrFN2O3
• Molecular Weight: 481.32 g/mol
• Exact Mass: 480.05
• IUPAC Name: (3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(F)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C24H18BrFN2O3/c1-14-7-10-16(11-8-14)27-23(29)20-21(15-9-12-19(26)18(25)13-15)28(31-22(20)24(27)30)17-5-3-2-4-6-17/h2-13,20-22H,1H3/t20-,21+,22-/m1/s1
• InChIKey: AGYOFJYQOBMALH-BHIFYINESA-N
• XLogP: 4.95
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.32
LogP ≤ 5	4.95
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 (3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360604) is (3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(F)c(Br)c3)C2=O)cc1.

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

The InChIKey is AGYOFJYQOBMALH-BHIFYINESA-N. The full InChI is InChI=1S/C24H18BrFN2O3/c1-14-7-10-16(11-8-14)27-23(29)20-21(15-9-12-19(26)18(25)13-15)28(31-22(20)24(27)30)17-5-3-2-4-6-17/h2-13,20-22H,1H3/t20-,21+,22-/m1/s1.

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

(3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 481.32 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).