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

C31H30FNO5 — CID 177495712

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

diethyl (3aS,9S,9aS)-2-benzyl-9-(4-fluorophenyl)-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (PubChem CID 177495712) has the molecular formula C31H30FNO5 and a molecular weight of 515.58 g/mol. Its IUPAC name is diethyl (3aS,9S,9aS)-2-benzyl-9-(4-fluorophenyl)-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (3aS,9S,9aS)-2-benzyl-9-(4-fluorophenyl)-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
• PubChem CID: 177495712
• Molecular Formula: C31H30FNO5
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.21
• IUPAC Name: diethyl (3aS,9S,9aS)-2-benzyl-9-(4-fluorophenyl)-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
• SMILES: CCOC(=O)C1(C(=O)OCC)c2ccccc2[C@H](c2ccc(F)cc2)[C@@H]2CN(Cc3ccccc3)C(=O)[C@@H]21
• InChI: InChI=1S/C31H30FNO5/c1-3-37-29(35)31(30(36)38-4-2)25-13-9-8-12-23(25)26(21-14-16-22(32)17-15-21)24-19-33(28(34)27(24)31)18-20-10-6-5-7-11-20/h5-17,24,26-27H,3-4,18-19H2,1-2H3/t24-,26-,27+/m0/s1
• InChIKey: KCRRSIXZKOKAMW-DOEKTCAHSA-N
• XLogP: 4.61
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of diethyl (3aS,9S,9aS)-2-benzyl-9-(4-fluorophenyl)-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (CID 177495712) is diethyl (3aS,9S,9aS)-2-benzyl-9-(4-fluorophenyl)-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.

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

The canonical SMILES for diethyl (3aS,9S,9aS)-2-benzyl-9-(4-fluorophenyl)-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2ccccc2[C@H](c2ccc(F)cc2)[C@@H]2CN(Cc3ccccc3)C(=O)[C@@H]21.

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

The InChIKey is KCRRSIXZKOKAMW-DOEKTCAHSA-N. The full InChI is InChI=1S/C31H30FNO5/c1-3-37-29(35)31(30(36)38-4-2)25-13-9-8-12-23(25)26(21-14-16-22(32)17-15-21)24-19-33(28(34)27(24)31)18-20-10-6-5-7-11-20/h5-17,24,26-27H,3-4,18-19H2,1-2H3/t24-,26-,27+/m0/s1.

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

diethyl (3aS,9S,9aS)-2-benzyl-9-(4-fluorophenyl)-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate has a molecular weight of 515.58 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (3aS,9S,9aS)-2-benzyl-9-(4-fluorophenyl)-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is sourced from PubChem (CID 177495712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).