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

C27H18BrFN2O3 — CID 98360728

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

(3R,3aR,6aS)-3-(3-bromo-4-fluorophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360728) has the molecular formula C27H18BrFN2O3 and a molecular weight of 517.35 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-(3-bromo-4-fluorophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-3-(3-bromo-4-fluorophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98360728
• Molecular Formula: C27H18BrFN2O3
• Molecular Weight: 517.35 g/mol
• Exact Mass: 516.05
• IUPAC Name: (3R,3aR,6aS)-3-(3-bromo-4-fluorophenyl)-5-naphthalen-1-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]2c2ccc(F)c(Br)c2)C(=O)N1c1cccc2ccccc12
• InChI: InChI=1S/C27H18BrFN2O3/c28-20-15-17(13-14-21(20)29)24-23-25(34-31(24)18-9-2-1-3-10-18)27(33)30(26(23)32)22-12-6-8-16-7-4-5-11-19(16)22/h1-15,23-25H/t23-,24+,25+/m1/s1
• InChIKey: RUPCLJMTESUGJN-DSITVLBTSA-N
• XLogP: 5.79
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.35
LogP ≤ 5	5.79
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,6aS)-3-(3-bromo-4-fluorophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aS)-3-(3-bromo-4-fluorophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360728) is (3R,3aR,6aS)-3-(3-bromo-4-fluorophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aS)-3-(3-bromo-4-fluorophenyl)-5-naphthalen-1-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]2c2ccc(F)c(Br)c2)C(=O)N1c1cccc2ccccc12.

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

The InChIKey is RUPCLJMTESUGJN-DSITVLBTSA-N. The full InChI is InChI=1S/C27H18BrFN2O3/c28-20-15-17(13-14-21(20)29)24-23-25(34-31(24)18-9-2-1-3-10-18)27(33)30(26(23)32)22-12-6-8-16-7-4-5-11-19(16)22/h1-15,23-25H/t23-,24+,25+/m1/s1.

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

(3R,3aR,6aS)-3-(3-bromo-4-fluorophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 517.35 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-3-(3-bromo-4-fluorophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).