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

C26H29FN2O4 — CID 162502260

IUPAC2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
SMILESCOc1cc(-c2ccc(F)cn2)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)C(C)(C)C)C2
InChIInChI=1S/C26H29FN2O4/c1-15-8-16(18-7-6-17(27)12-28-18)9-21(33-5)22(15)23-19(30)10-26(11-20(23)31)13-29(14-26)24(32)25(2,3)4/h6-9,12,23H,10-11,13-14H2,1-5H3
InChIKeyVAKPOZBVKNLOGH-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.10
Rot. Bonds3

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

2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione (PubChem CID 162502260) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
PubChem CID162502260
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Name2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
SMILESCOc1cc(-c2ccc(F)cn2)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)C(C)(C)C)C2
InChIInChI=1S/C26H29FN2O4/c1-15-8-16(18-7-6-17(27)12-28-18)9-21(33-5)22(15)23-19(30)10-26(11-20(23)31)13-29(14-26)24(32)25(2,3)4/h6-9,12,23H,10-11,13-14H2,1-5H3
InChIKeyVAKPOZBVKNLOGH-UHFFFAOYSA-N
XLogP4.10
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.10
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

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-[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
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-[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
3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide
CID 155592131
9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139492716
7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 166897627
2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502310
3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 139492684
3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 170124513
tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate
CID 155592172

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione?
The IUPAC name of 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione (CID 162502260) is 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-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-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione?
The canonical SMILES for 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione is COc1cc(-c2ccc(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-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione?
The InChIKey is VAKPOZBVKNLOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-15-8-16(18-7-6-17(27)12-28-18)9-21(33-5)22(15)23-19(30)10-26(11-20(23)31)13-29(14-26)24(32)25(2,3)4/h6-9,12,23H,10-11,13-14H2,1-5H3.
What are the key properties of 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione?
2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione has a molecular weight of 452.53 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione is sourced from PubChem (CID 162502260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).