4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

C22H23FN2O2S — CID 46112861

IUPAC4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C(CCc1ccccc1)N1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O2S/c23-18-7-9-19(10-8-18)25-21(27)16-28-22(25)12-14-24(15-13-22)20(26)11-6-17-4-2-1-3-5-17/h1-5,7-10H,6,11-16H2
InChIKeyCIHKCZOUBXIWSF-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.86
Rot. Bonds4

About 4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 46112861) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID46112861
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C(CCc1ccccc1)N1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O2S/c23-18-7-9-19(10-8-18)25-21(27)16-28-22(25)12-14-24(15-13-22)20(26)11-6-17-4-2-1-3-5-17/h1-5,7-10H,6,11-16H2
InChIKeyCIHKCZOUBXIWSF-UHFFFAOYSA-N
XLogP3.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 46112861) is 4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is O=C(CCc1ccccc1)N1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is CIHKCZOUBXIWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c23-18-7-9-19(10-8-18)25-21(27)16-28-22(25)12-14-24(15-13-22)20(26)11-6-17-4-2-1-3-5-17/h1-5,7-10H,6,11-16H2.
What are the key properties of 4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 398.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 46112861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).