diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

C27H30F2N2O5 — CID 24848574

About diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 24848574) has the molecular formula C27H30F2N2O5 and a molecular weight of 500.54 g/mol. Its IUPAC name is diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
• PubChem CID: 24848574
• Molecular Formula: C27H30F2N2O5
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.21
• IUPAC Name: diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
• SMILES: CCOC(=O)C12CN(C)CC(C(=O)OCC)(C1=O)C(c1cccc(F)c1)N(C)C2c1cccc(F)c1
• InChI: InChI=1S/C27H30F2N2O5/c1-5-35-24(33)26-15-30(3)16-27(23(26)32,25(34)36-6-2)22(18-10-8-12-20(29)14-18)31(4)21(26)17-9-7-11-19(28)13-17/h7-14,21-22H,5-6,15-16H2,1-4H3
• InChIKey: QVXWNLINRVQSKM-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?

The IUPAC name of diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 24848574) is diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

What is the SMILES notation for diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?

The canonical SMILES for diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is CCOC(=O)C12CN(C)CC(C(=O)OCC)(C1=O)C(c1cccc(F)c1)N(C)C2c1cccc(F)c1.

What is the InChIKey of diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?

The InChIKey is QVXWNLINRVQSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O5/c1-5-35-24(33)26-15-30(3)16-27(23(26)32,25(34)36-6-2)22(18-10-8-12-20(29)14-18)31(4)21(26)17-9-7-11-19(28)13-17/h7-14,21-22H,5-6,15-16H2,1-4H3.

What are the key properties of diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?

diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 500.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 24848574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).