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

C14H15ClFN3O — CID 118480257

IUPAC2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN1CCC2(CC1)N=C(c1ccc(Cl)cc1F)NC2=O
InChIInChI=1S/C14H15ClFN3O/c1-19-6-4-14(5-7-19)13(20)17-12(18-14)10-3-2-9(15)8-11(10)16/h2-3,8H,4-7H2,1H3,(H,17,18,20)
InChIKeyBDZGTGIKWYTOGK-UHFFFAOYSA-N
MW295.74 g/mol
LogP1.82
Rot. Bonds1

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

2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 118480257) has the molecular formula C14H15ClFN3O and a molecular weight of 295.74 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID118480257
Molecular FormulaC14H15ClFN3O
Molecular Weight295.74 g/mol
Exact Mass295.09
IUPAC Name2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN1CCC2(CC1)N=C(c1ccc(Cl)cc1F)NC2=O
InChIInChI=1S/C14H15ClFN3O/c1-19-6-4-14(5-7-19)13(20)17-12(18-14)10-3-2-9(15)8-11(10)16/h2-3,8H,4-7H2,1H3,(H,17,18,20)
InChIKeyBDZGTGIKWYTOGK-UHFFFAOYSA-N
XLogP1.82
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 118480257) is 2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CN1CCC2(CC1)N=C(c1ccc(Cl)cc1F)NC2=O.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is BDZGTGIKWYTOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O/c1-19-6-4-14(5-7-19)13(20)17-12(18-14)10-3-2-9(15)8-11(10)16/h2-3,8H,4-7H2,1H3,(H,17,18,20).
What are the key properties of 2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 295.74 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 118480257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).