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

C22H24FN3O — CID 53029528

IUPAC3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(Cc4cccc(F)c4)CC3)NC2=O)cc1C
InChIInChI=1S/C22H24FN3O/c1-15-6-7-18(12-16(15)2)20-21(27)25-22(24-20)8-10-26(11-9-22)14-17-4-3-5-19(23)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,27)
InChIKeyTZJHNIYDQOVAGT-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.35
Rot. Bonds3

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

3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029528) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029528
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(Cc4cccc(F)c4)CC3)NC2=O)cc1C
InChIInChI=1S/C22H24FN3O/c1-15-6-7-18(12-16(15)2)20-21(27)25-22(24-20)8-10-26(11-9-22)14-17-4-3-5-19(23)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,27)
InChIKeyTZJHNIYDQOVAGT-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 3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029528) is 3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(C2=NC3(CCN(Cc4cccc(F)c4)CC3)NC2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is TZJHNIYDQOVAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-15-6-7-18(12-16(15)2)20-21(27)25-22(24-20)8-10-26(11-9-22)14-17-4-3-5-19(23)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,27).
What are the key properties of 3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-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 3-(3,4-dimethylphenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).