2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione

C25H28FN3O4 — CID 162502224

IUPAC2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
SMILESCOc1cc(-c2ncc(F)cn2)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)C(C)(C)C)C2
InChIInChI=1S/C25H28FN3O4/c1-14-6-15(22-27-10-16(26)11-28-22)7-19(33-5)20(14)21-17(30)8-25(9-18(21)31)12-29(13-25)23(32)24(2,3)4/h6-7,10-11,21H,8-9,12-13H2,1-5H3
InChIKeyXWVXFXKQASBVEK-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.49
Rot. Bonds3

About 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione

2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione (PubChem CID 162502224) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
PubChem CID162502224
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
SMILESCOc1cc(-c2ncc(F)cn2)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)C(C)(C)C)C2
InChIInChI=1S/C25H28FN3O4/c1-14-6-15(22-27-10-16(26)11-28-22)7-19(33-5)20(14)21-17(30)8-25(9-18(21)31)12-29(13-25)23(32)24(2,3)4/h6-7,10-11,21H,8-9,12-13H2,1-5H3
InChIKeyXWVXFXKQASBVEK-UHFFFAOYSA-N
XLogP3.49
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[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
7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-[(2E)-2-methoxyiminopropanoyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502227
3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 139492759
2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502310
7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 166897627
9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139492716
6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile
CID 162502373
7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 162502285
3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 170124513
6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
CID 162502329
tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate
CID 155591901

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione?
The IUPAC name of 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione (CID 162502224) is 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione.
What is the SMILES notation for 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione?
The canonical SMILES for 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione is COc1cc(-c2ncc(F)cn2)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)C(C)(C)C)C2.
What is the InChIKey of 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione?
The InChIKey is XWVXFXKQASBVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-14-6-15(22-27-10-16(26)11-28-22)7-19(33-5)20(14)21-17(30)8-25(9-18(21)31)12-29(13-25)23(32)24(2,3)4/h6-7,10-11,21H,8-9,12-13H2,1-5H3.
What are the key properties of 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione?
2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione has a molecular weight of 453.51 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione is sourced from PubChem (CID 162502224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).