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

C27H30FNO5 — CID 139492716

IUPAC9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCOCC(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1OC)C(=O)C2
InChIInChI=1S/C27H30FNO5/c1-17-12-19(18-4-6-20(28)7-5-18)13-23(34-3)25(17)26-21(30)14-27(15-22(26)31)8-10-29(11-9-27)24(32)16-33-2/h4-7,12-13,26H,8-11,14-16H2,1-3H3
InChIKeyKIGSIQWBVVOSOQ-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.08
Rot. Bonds5

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

9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139492716) has the molecular formula C27H30FNO5 and a molecular weight of 467.54 g/mol. Its IUPAC name is 9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139492716
Molecular FormulaC27H30FNO5
Molecular Weight467.54 g/mol
Exact Mass467.21
IUPAC Name9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCOCC(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1OC)C(=O)C2
InChIInChI=1S/C27H30FNO5/c1-17-12-19(18-4-6-20(28)7-5-18)13-23(34-3)25(17)26-21(30)14-27(15-22(26)31)8-10-29(11-9-27)24(32)16-33-2/h4-7,12-13,26H,8-11,14-16H2,1-3H3
InChIKeyKIGSIQWBVVOSOQ-UHFFFAOYSA-N
XLogP4.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.08
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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Related Compounds

3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 139492759
3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 170124513
7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 166897627
7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-[(2E)-2-methoxyiminopropanoyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502227
3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 155576352
3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 162502218
2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502260
3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide
CID 155592177
2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502224
3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139492678
4-(4-fluoro-2-methylphenoxy)-1-(2-methoxyacetyl)piperidine-4-carboxylic acid
CID 56882480
N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
CID 139477598

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139492716) is 9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione is COCC(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1OC)C(=O)C2.
What is the InChIKey of 9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is KIGSIQWBVVOSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO5/c1-17-12-19(18-4-6-20(28)7-5-18)13-23(34-3)25(17)26-21(30)14-27(15-22(26)31)8-10-29(11-9-27)24(32)16-33-2/h4-7,12-13,26H,8-11,14-16H2,1-3H3.
What are the key properties of 9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 467.54 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139492716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).