2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione

C29H26FNO3 — CID 162502310

About 2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione

2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione (PubChem CID 162502310) has the molecular formula C29H26FNO3 and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione.

Molecular Properties

• Compound Name: 2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
• PubChem CID: 162502310
• Molecular Formula: C29H26FNO3
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.19
• IUPAC Name: 2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
• SMILES: Cc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)c1ccccc1)C2
• InChI: InChI=1S/C29H26FNO3/c1-18-12-22(20-8-10-23(30)11-9-20)13-19(2)26(18)27-24(32)14-29(15-25(27)33)16-31(17-29)28(34)21-6-4-3-5-7-21/h3-13,27H,14-17H2,1-2H3
• InChIKey: RGBJXGUEZCDNGQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione?

The IUPAC name of 2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione (CID 162502310) is 2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione.

What is the SMILES notation for 2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione?

The canonical SMILES for 2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione is Cc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)c1ccccc1)C2.

What is the InChIKey of 2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione?

The InChIKey is RGBJXGUEZCDNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO3/c1-18-12-22(20-8-10-23(30)11-9-20)13-19(2)26(18)27-24(32)14-29(15-25(27)33)16-31(17-29)28(34)21-6-4-3-5-7-21/h3-13,27H,14-17H2,1-2H3.

What are the key properties of 2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione?

2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione has a molecular weight of 455.53 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione is sourced from PubChem (CID 162502310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).