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

C23H25FN4O2 — CID 20962279

IUPAC2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)cc1
InChIInChI=1S/C23H25FN4O2/c1-16-2-4-17(5-3-16)14-25-20(29)15-28-12-10-23(11-13-28)26-21(22(30)27-23)18-6-8-19(24)9-7-18/h2-9H,10-15H2,1H3,(H,25,29)(H,27,30)
InChIKeyGLLJRLZETBJDOD-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.16
Rot. Bonds5

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

2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 20962279) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID20962279
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)cc1
InChIInChI=1S/C23H25FN4O2/c1-16-2-4-17(5-3-16)14-25-20(29)15-28-12-10-23(11-13-28)26-21(22(30)27-23)18-6-8-19(24)9-7-18/h2-9H,10-15H2,1H3,(H,25,29)(H,27,30)
InChIKeyGLLJRLZETBJDOD-UHFFFAOYSA-N
XLogP2.16
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962233
N-(4-fluorophenyl)-2-[3-(3-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962406
N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962269
N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962287
2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 20962211
2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide
CID 53029409
N-(2-methylphenyl)-2-(2-oxo-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-8-yl)acetamide
CID 20962188
3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029542
N-(2-ethylphenyl)-2-(2-oxo-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-8-yl)acetamide
CID 20962167
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029713
2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide
CID 53029408

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 20962279) is 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is GLLJRLZETBJDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-16-2-4-17(5-3-16)14-25-20(29)15-28-12-10-23(11-13-28)26-21(22(30)27-23)18-6-8-19(24)9-7-18/h2-9H,10-15H2,1H3,(H,25,29)(H,27,30).
What are the key properties of 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 408.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 20962279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).