[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone

C16H20FN3O4S — CID 131671678

IUPAC[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone
SMILESO=C(N1CC2(C1)C(COc1ncccn1)CCS2(=O)=O)C1(F)CCC1
InChIInChI=1S/C16H20FN3O4S/c17-15(4-1-5-15)13(21)20-10-16(11-20)12(3-8-25(16,22)23)9-24-14-18-6-2-7-19-14/h2,6-7,12H,1,3-5,8-11H2
InChIKeyFEKILGFALAHSEX-UHFFFAOYSA-N
MW369.42 g/mol
LogP0.76
Rot. Bonds4

About [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone

[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone (PubChem CID 131671678) has the molecular formula C16H20FN3O4S and a molecular weight of 369.42 g/mol. Its IUPAC name is [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone.

Molecular Properties

Compound Name[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone
PubChem CID131671678
Molecular FormulaC16H20FN3O4S
Molecular Weight369.42 g/mol
Exact Mass369.12
IUPAC Name[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone
SMILESO=C(N1CC2(C1)C(COc1ncccn1)CCS2(=O)=O)C1(F)CCC1
InChIInChI=1S/C16H20FN3O4S/c17-15(4-1-5-15)13(21)20-10-16(11-20)12(3-8-25(16,22)23)9-24-14-18-6-2-7-19-14/h2,6-7,12H,1,3-5,8-11H2
InChIKeyFEKILGFALAHSEX-UHFFFAOYSA-N
XLogP0.76
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone?
The IUPAC name of [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone (CID 131671678) is [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone.
What is the SMILES notation for [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone?
The canonical SMILES for [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone is O=C(N1CC2(C1)C(COc1ncccn1)CCS2(=O)=O)C1(F)CCC1.
What is the InChIKey of [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone?
The InChIKey is FEKILGFALAHSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4S/c17-15(4-1-5-15)13(21)20-10-16(11-20)12(3-8-25(16,22)23)9-24-14-18-6-2-7-19-14/h2,6-7,12H,1,3-5,8-11H2.
What are the key properties of [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone?
[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone has a molecular weight of 369.42 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1-fluorocyclobutyl)methanone is sourced from PubChem (CID 131671678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).