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

C23H16F2N2O3 — CID 7321631

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

(3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7321631) has the molecular formula C23H16F2N2O3 and a molecular weight of 406.39 g/mol. Its IUPAC name is (3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 7321631
• Molecular Formula: C23H16F2N2O3
• Molecular Weight: 406.39 g/mol
• Exact Mass: 406.11
• IUPAC Name: (3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](c3ccc(F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C23H16F2N2O3/c24-15-8-6-14(7-9-15)20-19-21(30-27(20)18-4-2-1-3-5-18)23(29)26(22(19)28)17-12-10-16(25)11-13-17/h1-13,19-21H/t19-,20-,21-/m1/s1
• InChIKey: TYJWFNFJWIQGNP-NJDAHSKKSA-N
• XLogP: 4.02
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.39
LogP ≤ 5	4.02
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 (3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7321631) is (3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](c3ccc(F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1.

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

The InChIKey is TYJWFNFJWIQGNP-NJDAHSKKSA-N. The full InChI is InChI=1S/C23H16F2N2O3/c24-15-8-6-14(7-9-15)20-19-21(30-27(20)18-4-2-1-3-5-18)23(29)26(22(19)28)17-12-10-16(25)11-13-17/h1-13,19-21H/t19-,20-,21-/m1/s1.

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

(3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 406.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7321631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).