2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

C24H27FN4O2 — CID 22575718

IUPAC2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(C2=NC3(CCN(CC(=O)NCc4ccc(F)cc4)CC3)NC2=O)cc1C
InChIInChI=1S/C24H27FN4O2/c1-16-3-6-19(13-17(16)2)22-23(31)28-24(27-22)9-11-29(12-10-24)15-21(30)26-14-18-4-7-20(25)8-5-18/h3-8,13H,9-12,14-15H2,1-2H3,(H,26,30)(H,28,31)
InChIKeyFLMNJVMGSAPQMF-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.47
Rot. Bonds5

About 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 22575718) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID22575718
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(C2=NC3(CCN(CC(=O)NCc4ccc(F)cc4)CC3)NC2=O)cc1C
InChIInChI=1S/C24H27FN4O2/c1-16-3-6-19(13-17(16)2)22-23(31)28-24(27-22)9-11-29(12-10-24)15-21(30)26-14-18-4-7-20(25)8-5-18/h3-8,13H,9-12,14-15H2,1-2H3,(H,26,30)(H,28,31)
InChIKeyFLMNJVMGSAPQMF-UHFFFAOYSA-N
XLogP2.47
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 22575718) is 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1ccc(C2=NC3(CCN(CC(=O)NCc4ccc(F)cc4)CC3)NC2=O)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is FLMNJVMGSAPQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-16-3-6-19(13-17(16)2)22-23(31)28-24(27-22)9-11-29(12-10-24)15-21(30)26-14-18-4-7-20(25)8-5-18/h3-8,13H,9-12,14-15H2,1-2H3,(H,26,30)(H,28,31).
What are the key properties of 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 422.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 22575718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).