8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

C16H19FN2O3S — CID 91920522

IUPAC8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCN1C(=O)CS(=O)C12CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C16H19FN2O3S/c1-18-15(21)11-23(22)16(18)5-7-19(8-6-16)14(20)10-12-3-2-4-13(17)9-12/h2-4,9H,5-8,10-11H2,1H3
InChIKeyIALLDXVGKNNTPJ-UHFFFAOYSA-N
MW338.40 g/mol
LogP0.91
Rot. Bonds2

About 8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91920522) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is 8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91920522
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCN1C(=O)CS(=O)C12CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C16H19FN2O3S/c1-18-15(21)11-23(22)16(18)5-7-19(8-6-16)14(20)10-12-3-2-4-13(17)9-12/h2-4,9H,5-8,10-11H2,1H3
InChIKeyIALLDXVGKNNTPJ-UHFFFAOYSA-N
XLogP0.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91920522) is 8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is CN1C(=O)CS(=O)C12CCN(C(=O)Cc1cccc(F)c1)CC2.
What is the InChIKey of 8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is IALLDXVGKNNTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-18-15(21)11-23(22)16(18)5-7-19(8-6-16)14(20)10-12-3-2-4-13(17)9-12/h2-4,9H,5-8,10-11H2,1H3.
What are the key properties of 8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 338.40 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-fluorophenyl)acetyl]-4-methyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91920522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).