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

C20H19ClFN3O — CID 53029531

IUPAC3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCN(Cc3cccc(F)c3)CC2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClFN3O/c21-16-6-4-15(5-7-16)18-19(26)24-20(23-18)8-10-25(11-9-20)13-14-2-1-3-17(22)12-14/h1-7,12H,8-11,13H2,(H,24,26)
InChIKeyCOFIWQUPGWNVNA-UHFFFAOYSA-N
MW371.84 g/mol
LogP3.39
Rot. Bonds3

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

3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029531) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029531
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC Name3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCN(Cc3cccc(F)c3)CC2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClFN3O/c21-16-6-4-15(5-7-16)18-19(26)24-20(23-18)8-10-25(11-9-20)13-14-2-1-3-17(22)12-14/h1-7,12H,8-11,13H2,(H,24,26)
InChIKeyCOFIWQUPGWNVNA-UHFFFAOYSA-N
XLogP3.39
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029531) is 3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one is O=C1NC2(CCN(Cc3cccc(F)c3)CC2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is COFIWQUPGWNVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O/c21-16-6-4-15(5-7-16)18-19(26)24-20(23-18)8-10-25(11-9-20)13-14-2-1-3-17(22)12-14/h1-7,12H,8-11,13H2,(H,24,26).
What are the key properties of 3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 371.84 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).