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

C20H19ClFN3O — CID 53029518

IUPAC8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCN(Cc3cccc(Cl)c3)CC2)N=C1c1cccc(F)c1
InChIInChI=1S/C20H19ClFN3O/c21-16-5-1-3-14(11-16)13-25-9-7-20(8-10-25)23-18(19(26)24-20)15-4-2-6-17(22)12-15/h1-6,11-12H,7-10,13H2,(H,24,26)
InChIKeyLUENWQMMPUBEKN-UHFFFAOYSA-N
MW371.84 g/mol
LogP3.39
Rot. Bonds3

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

8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029518) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029518
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC Name8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCN(Cc3cccc(Cl)c3)CC2)N=C1c1cccc(F)c1
InChIInChI=1S/C20H19ClFN3O/c21-16-5-1-3-14(11-16)13-25-9-7-20(8-10-25)23-18(19(26)24-20)15-4-2-6-17(22)12-15/h1-6,11-12H,7-10,13H2,(H,24,26)
InChIKeyLUENWQMMPUBEKN-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 8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029518) is 8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is O=C1NC2(CCN(Cc3cccc(Cl)c3)CC2)N=C1c1cccc(F)c1.
What is the InChIKey of 8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is LUENWQMMPUBEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O/c21-16-5-1-3-14(11-16)13-25-9-7-20(8-10-25)23-18(19(26)24-20)15-4-2-6-17(22)12-15/h1-6,11-12H,7-10,13H2,(H,24,26).
What are the key properties of 8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-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 8-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).