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

C24H18F2N2O3 — CID 51576162

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

(3S,3aR,6aS)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51576162) has the molecular formula C24H18F2N2O3 and a molecular weight of 420.42 g/mol. Its IUPAC name is (3S,3aR,6aS)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51576162
• Molecular Formula: C24H18F2N2O3
• Molecular Weight: 420.42 g/mol
• Exact Mass: 420.13
• IUPAC Name: (3S,3aR,6aS)-5-benzyl-3-(3,4-difluorophenyl)-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(F)c2)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C24H18F2N2O3/c25-18-12-11-16(13-19(18)26)21-20-22(31-28(21)17-9-5-2-6-10-17)24(30)27(23(20)29)14-15-7-3-1-4-8-15/h1-13,20-22H,14H2/t20-,21-,22+/m1/s1
• InChIKey: MCJQSAGCJFZPOT-VSKRKVRLSA-N
• XLogP: 4.01
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.42
LogP ≤ 5	4.01
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,6aS)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51576162) is (3S,3aR,6aS)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aS)-5-benzyl-3-(3,4-difluorophenyl)-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(F)c2)C(=O)N1Cc1ccccc1.

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

The InChIKey is MCJQSAGCJFZPOT-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H18F2N2O3/c25-18-12-11-16(13-19(18)26)21-20-22(31-28(21)17-9-5-2-6-10-17)24(30)27(23(20)29)14-15-7-3-1-4-8-15/h1-13,20-22H,14H2/t20-,21-,22+/m1/s1.

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

(3S,3aR,6aS)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 420.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51576162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).