N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide

C30H35FN2O4 — CID 139492708

IUPACN-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CCN(C(=O)NC(=O)C(C)(C)C)CC2)CC1=O
InChIInChI=1S/C30H35FN2O4/c1-18-14-21(20-6-8-22(31)9-7-20)15-19(2)25(18)26-23(34)16-30(17-24(26)35)10-12-33(13-11-30)28(37)32-27(36)29(3,4)5/h6-9,14-15,26H,10-13,16-17H2,1-5H3,(H,32,36,37)
InChIKeyUBQWBRHOQJXYIS-UHFFFAOYSA-N
MW506.62 g/mol
LogP5.49
Rot. Bonds2

About N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide

N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide (PubChem CID 139492708) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
PubChem CID139492708
Molecular FormulaC30H35FN2O4
Molecular Weight506.62 g/mol
Exact Mass506.26
IUPAC NameN-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CCN(C(=O)NC(=O)C(C)(C)C)CC2)CC1=O
InChIInChI=1S/C30H35FN2O4/c1-18-14-21(20-6-8-22(31)9-7-20)15-19(2)25(18)26-23(34)16-30(17-24(26)35)10-12-33(13-11-30)28(37)32-27(36)29(3,4)5/h6-9,14-15,26H,10-13,16-17H2,1-5H3,(H,32,36,37)
InChIKeyUBQWBRHOQJXYIS-UHFFFAOYSA-N
XLogP5.49
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.49
H-Bond Donors ≤ 51
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 N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide (CID 139492708) is N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide is Cc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CCN(C(=O)NC(=O)C(C)(C)C)CC2)CC1=O.
What is the InChIKey of N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The InChIKey is UBQWBRHOQJXYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-18-14-21(20-6-8-22(31)9-7-20)15-19(2)25(18)26-23(34)16-30(17-24(26)35)10-12-33(13-11-30)28(37)32-27(36)29(3,4)5/h6-9,14-15,26H,10-13,16-17H2,1-5H3,(H,32,36,37).
What are the key properties of N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide has a molecular weight of 506.62 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 139492708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).