3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione

C26H28FNO3 — CID 139492745

IUPAC3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1C)C(=O)C2
InChIInChI=1S/C26H28FNO3/c1-16-12-20(19-4-6-21(27)7-5-19)13-17(2)24(16)25-22(30)14-26(15-23(25)31)8-10-28(11-9-26)18(3)29/h4-7,12-13,25H,8-11,14-15H2,1-3H3
InChIKeyKGJWMTNWVSOIND-UHFFFAOYSA-N
MW421.51 g/mol
LogP4.75
Rot. Bonds2

About 3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione

3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139492745) has the molecular formula C26H28FNO3 and a molecular weight of 421.51 g/mol. Its IUPAC name is 3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139492745
Molecular FormulaC26H28FNO3
Molecular Weight421.51 g/mol
Exact Mass421.21
IUPAC Name3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1C)C(=O)C2
InChIInChI=1S/C26H28FNO3/c1-16-12-20(19-4-6-21(27)7-5-19)13-17(2)24(16)25-22(30)14-26(15-23(25)31)8-10-28(11-9-26)18(3)29/h4-7,12-13,25H,8-11,14-15H2,1-3H3
InChIKeyKGJWMTNWVSOIND-UHFFFAOYSA-N
XLogP4.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione (CID 139492745) is 3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione is CC(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1C)C(=O)C2.
What is the InChIKey of 3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is KGJWMTNWVSOIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3/c1-16-12-20(19-4-6-21(27)7-5-19)13-17(2)24(16)25-22(30)14-26(15-23(25)31)8-10-28(11-9-26)18(3)29/h4-7,12-13,25H,8-11,14-15H2,1-3H3.
What are the key properties of 3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 421.51 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139492745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).