8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C22H24FN3O — CID 53029510

IUPAC8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(CN2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)c(C)c1
InChIInChI=1S/C22H24FN3O/c1-15-6-7-18(16(2)12-15)14-26-10-8-22(9-11-26)24-20(21(27)25-22)17-4-3-5-19(23)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,27)
InChIKeyYVUVJTOGGJNUKQ-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.35
Rot. Bonds3

About 8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029510) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029510
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(CN2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)c(C)c1
InChIInChI=1S/C22H24FN3O/c1-15-6-7-18(16(2)12-15)14-26-10-8-22(9-11-26)24-20(21(27)25-22)17-4-3-5-19(23)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,27)
InChIKeyYVUVJTOGGJNUKQ-UHFFFAOYSA-N
XLogP3.35
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029510) is 8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(CN2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)c(C)c1.
What is the InChIKey of 8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is YVUVJTOGGJNUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-15-6-7-18(16(2)12-15)14-26-10-8-22(9-11-26)24-20(21(27)25-22)17-4-3-5-19(23)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,27).
What are the key properties of 8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 365.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).