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

C25H28FNO3 — CID 139492674

IUPAC9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione
SMILESCON1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1C)C(=O)C2
InChIInChI=1S/C25H28FNO3/c1-16-12-19(18-4-6-20(26)7-5-18)13-17(2)23(16)24-21(28)14-25(15-22(24)29)8-10-27(30-3)11-9-25/h4-7,12-13,24H,8-11,14-15H2,1-3H3
InChIKeyFXXOABBPANSEKY-UHFFFAOYSA-N
MW409.50 g/mol
LogP4.77
Rot. Bonds3

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

9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139492674) has the molecular formula C25H28FNO3 and a molecular weight of 409.50 g/mol. Its IUPAC name is 9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139492674
Molecular FormulaC25H28FNO3
Molecular Weight409.50 g/mol
Exact Mass409.21
IUPAC Name9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione
SMILESCON1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1C)C(=O)C2
InChIInChI=1S/C25H28FNO3/c1-16-12-19(18-4-6-20(26)7-5-18)13-17(2)23(16)24-21(28)14-25(15-22(24)29)8-10-27(30-3)11-9-25/h4-7,12-13,24H,8-11,14-15H2,1-3H3
InChIKeyFXXOABBPANSEKY-UHFFFAOYSA-N
XLogP4.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.77
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 9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione (CID 139492674) is 9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione is CON1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1C)C(=O)C2.
What is the InChIKey of 9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is FXXOABBPANSEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3/c1-16-12-19(18-4-6-20(26)7-5-18)13-17(2)23(16)24-21(28)14-25(15-22(24)29)8-10-27(30-3)11-9-25/h4-7,12-13,24H,8-11,14-15H2,1-3H3.
What are the key properties of 9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione?
9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 409.50 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139492674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).