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

C26H28FNO4 — CID 139492759

IUPAC3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCOc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CCN(C(C)=O)CC2)CC1=O
InChIInChI=1S/C26H28FNO4/c1-16-12-19(18-4-6-20(27)7-5-18)13-23(32-3)24(16)25-21(30)14-26(15-22(25)31)8-10-28(11-9-26)17(2)29/h4-7,12-13,25H,8-11,14-15H2,1-3H3
InChIKeyZBIQZYKRNKGLJK-UHFFFAOYSA-N
MW437.51 g/mol
LogP4.45
Rot. Bonds3

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

3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139492759) has the molecular formula C26H28FNO4 and a molecular weight of 437.51 g/mol. Its IUPAC name is 3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139492759
Molecular FormulaC26H28FNO4
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCOc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CCN(C(C)=O)CC2)CC1=O
InChIInChI=1S/C26H28FNO4/c1-16-12-19(18-4-6-20(27)7-5-18)13-23(32-3)24(16)25-21(30)14-26(15-22(25)31)8-10-28(11-9-26)17(2)29/h4-7,12-13,25H,8-11,14-15H2,1-3H3
InChIKeyZBIQZYKRNKGLJK-UHFFFAOYSA-N
XLogP4.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione (CID 139492759) is 3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione is COc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CCN(C(C)=O)CC2)CC1=O.
What is the InChIKey of 3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is ZBIQZYKRNKGLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4/c1-16-12-19(18-4-6-20(27)7-5-18)13-23(32-3)24(16)25-21(30)14-26(15-22(25)31)8-10-28(11-9-26)17(2)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-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 437.51 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139492759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).