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

C24H17BrFN3O6 — CID 98360642

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

(3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360642) has the molecular formula C24H17BrFN3O6 and a molecular weight of 542.32 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98360642
• Molecular Formula: C24H17BrFN3O6
• Molecular Weight: 542.32 g/mol
• Exact Mass: 541.03
• IUPAC Name: (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H17BrFN3O6/c1-34-19-10-5-13(25)11-18(19)21-20-22(35-28(21)16-3-2-4-17(12-16)29(32)33)24(31)27(23(20)30)15-8-6-14(26)7-9-15/h2-12,20-22H,1H3/t20-,21+,22-/m1/s1
• InChIKey: ZHOHUBOBSUQXHY-BHIFYINESA-N
• XLogP: 4.56
• TPSA: 102.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.32
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360642) is (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is ZHOHUBOBSUQXHY-BHIFYINESA-N. The full InChI is InChI=1S/C24H17BrFN3O6/c1-34-19-10-5-13(25)11-18(19)21-20-22(35-28(21)16-3-2-4-17(12-16)29(32)33)24(31)27(23(20)30)15-8-6-14(26)7-9-15/h2-12,20-22H,1H3/t20-,21+,22-/m1/s1.

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

(3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 542.32 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).