7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione

C25H28FNO4 — CID 166897627

IUPAC7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione
SMILESCOCCN1CC2(CC(=O)C(c3c(C)cc(-c4ccc(F)cc4)cc3OC)C(=O)C2)C1
InChIInChI=1S/C25H28FNO4/c1-16-10-18(17-4-6-19(26)7-5-17)11-22(31-3)23(16)24-20(28)12-25(13-21(24)29)14-27(15-25)8-9-30-2/h4-7,10-11,24H,8-9,12-15H2,1-3H3
InChIKeyKUFSKJPHJKQXHU-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.77
Rot. Bonds6

About 7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione

7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione (PubChem CID 166897627) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione.

Molecular Properties

Compound Name7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione
PubChem CID166897627
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione
SMILESCOCCN1CC2(CC(=O)C(c3c(C)cc(-c4ccc(F)cc4)cc3OC)C(=O)C2)C1
InChIInChI=1S/C25H28FNO4/c1-16-10-18(17-4-6-19(26)7-5-17)11-22(31-3)23(16)24-20(28)12-25(13-21(24)29)14-27(15-25)8-9-30-2/h4-7,10-11,24H,8-9,12-15H2,1-3H3
InChIKeyKUFSKJPHJKQXHU-UHFFFAOYSA-N
XLogP3.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione?
The IUPAC name of 7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione (CID 166897627) is 7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione.
What is the SMILES notation for 7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione?
The canonical SMILES for 7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione is COCCN1CC2(CC(=O)C(c3c(C)cc(-c4ccc(F)cc4)cc3OC)C(=O)C2)C1.
What is the InChIKey of 7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione?
The InChIKey is KUFSKJPHJKQXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO4/c1-16-10-18(17-4-6-19(26)7-5-17)11-22(31-3)23(16)24-20(28)12-25(13-21(24)29)14-27(15-25)8-9-30-2/h4-7,10-11,24H,8-9,12-15H2,1-3H3.
What are the key properties of 7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione?
7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione has a molecular weight of 425.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione is sourced from PubChem (CID 166897627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).