diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate

C25H26BrNO5 — CID 162400623

About diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate

diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (PubChem CID 162400623) has the molecular formula C25H26BrNO5 and a molecular weight of 500.39 g/mol. Its IUPAC name is diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
• PubChem CID: 162400623
• Molecular Formula: C25H26BrNO5
• Molecular Weight: 500.39 g/mol
• Exact Mass: 499.10
• IUPAC Name: diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
• SMILES: CCOC(=O)C1(C(=O)OCC)c2ccccc2[C@@H](Br)[C@H]2CN(Cc3ccccc3)C(=O)[C@H]21
• InChI: InChI=1S/C25H26BrNO5/c1-3-31-23(29)25(24(30)32-4-2)19-13-9-8-12-17(19)21(26)18-15-27(22(28)20(18)25)14-16-10-6-5-7-11-16/h5-13,18,20-21H,3-4,14-15H2,1-2H3/t18-,20-,21+/m0/s1
• InChIKey: AHXWWLKHNZNGKI-SESVDKBCSA-N
• XLogP: 3.78
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?

The IUPAC name of diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (CID 162400623) is diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.

What is the SMILES notation for diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?

The canonical SMILES for diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2ccccc2[C@@H](Br)[C@H]2CN(Cc3ccccc3)C(=O)[C@H]21.

What is the InChIKey of diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?

The InChIKey is AHXWWLKHNZNGKI-SESVDKBCSA-N. The full InChI is InChI=1S/C25H26BrNO5/c1-3-31-23(29)25(24(30)32-4-2)19-13-9-8-12-17(19)21(26)18-15-27(22(28)20(18)25)14-16-10-6-5-7-11-16/h5-13,18,20-21H,3-4,14-15H2,1-2H3/t18-,20-,21+/m0/s1.

What are the key properties of diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?

diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate has a molecular weight of 500.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (3aR,9S,9aR)-2-benzyl-9-bromo-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is sourced from PubChem (CID 162400623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).