8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C18H23FN2O5S — CID 91923797

IUPAC8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOCCN1C(=O)CS(=O)(=O)C12CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C18H23FN2O5S/c1-26-10-9-21-17(23)13-27(24,25)18(21)5-7-20(8-6-18)16(22)12-14-3-2-4-15(19)11-14/h2-4,11H,5-10,12-13H2,1H3
InChIKeyYJIAKAFBFXFRSM-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.59
Rot. Bonds5

About 8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91923797) has the molecular formula C18H23FN2O5S and a molecular weight of 398.46 g/mol. Its IUPAC name is 8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91923797
Molecular FormulaC18H23FN2O5S
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC Name8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOCCN1C(=O)CS(=O)(=O)C12CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C18H23FN2O5S/c1-26-10-9-21-17(23)13-27(24,25)18(21)5-7-20(8-6-18)16(22)12-14-3-2-4-15(19)11-14/h2-4,11H,5-10,12-13H2,1H3
InChIKeyYJIAKAFBFXFRSM-UHFFFAOYSA-N
XLogP0.59
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91923797) is 8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is COCCN1C(=O)CS(=O)(=O)C12CCN(C(=O)Cc1cccc(F)c1)CC2.
What is the InChIKey of 8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is YJIAKAFBFXFRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O5S/c1-26-10-9-21-17(23)13-27(24,25)18(21)5-7-20(8-6-18)16(22)12-14-3-2-4-15(19)11-14/h2-4,11H,5-10,12-13H2,1H3.
What are the key properties of 8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 398.46 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-fluorophenyl)acetyl]-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91923797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).