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

C20H20FN3O — CID 20962122

IUPAC8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCN(Cc3ccccc3)CC2)N=C1c1cccc(F)c1
InChIInChI=1S/C20H20FN3O/c21-17-8-4-7-16(13-17)18-19(25)23-20(22-18)9-11-24(12-10-20)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,23,25)
InChIKeyZGTSALSYQYLMND-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.74
Rot. Bonds3

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

8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 20962122) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID20962122
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCN(Cc3ccccc3)CC2)N=C1c1cccc(F)c1
InChIInChI=1S/C20H20FN3O/c21-17-8-4-7-16(13-17)18-19(25)23-20(22-18)9-11-24(12-10-20)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,23,25)
InChIKeyZGTSALSYQYLMND-UHFFFAOYSA-N
XLogP2.74
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 20962122) is 8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is O=C1NC2(CCN(Cc3ccccc3)CC2)N=C1c1cccc(F)c1.
What is the InChIKey of 8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is ZGTSALSYQYLMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c21-17-8-4-7-16(13-17)18-19(25)23-20(22-18)9-11-24(12-10-20)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,23,25).
What are the key properties of 8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 337.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20962122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).