8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C21H21N3O2 — CID 20911536

IUPAC8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(C(=O)c4ccccc4)CC3)NC2=O)cc1
InChIInChI=1S/C21H21N3O2/c1-15-7-9-16(10-8-15)18-19(25)23-21(22-18)11-13-24(14-12-21)20(26)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,23,25)
InChIKeyBFFCGDUCQCHKKZ-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.55
Rot. Bonds2

About 8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 20911536) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID20911536
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(C(=O)c4ccccc4)CC3)NC2=O)cc1
InChIInChI=1S/C21H21N3O2/c1-15-7-9-16(10-8-15)18-19(25)23-21(22-18)11-13-24(14-12-21)20(26)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,23,25)
InChIKeyBFFCGDUCQCHKKZ-UHFFFAOYSA-N
XLogP2.55
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 20911536) is 8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(C2=NC3(CCN(C(=O)c4ccccc4)CC3)NC2=O)cc1.
What is the InChIKey of 8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is BFFCGDUCQCHKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-7-9-16(10-8-15)18-19(25)23-21(22-18)11-13-24(14-12-21)20(26)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,23,25).
What are the key properties of 8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 347.42 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20911536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).