(1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone

C17H22FN3O4S — CID 131671694

IUPAC(1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1ccnc(OCC2CCS(=O)(=O)C23CN(C(=O)C2(F)CCC2)C3)n1
InChIInChI=1S/C17H22FN3O4S/c1-12-3-7-19-15(20-12)25-9-13-4-8-26(23,24)17(13)10-21(11-17)14(22)16(18)5-2-6-16/h3,7,13H,2,4-6,8-11H2,1H3
InChIKeyKEXKDGICWIHVHV-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.07
Rot. Bonds4

About (1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone

(1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 131671694) has the molecular formula C17H22FN3O4S and a molecular weight of 383.45 g/mol. Its IUPAC name is (1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID131671694
Molecular FormulaC17H22FN3O4S
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC Name(1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1ccnc(OCC2CCS(=O)(=O)C23CN(C(=O)C2(F)CCC2)C3)n1
InChIInChI=1S/C17H22FN3O4S/c1-12-3-7-19-15(20-12)25-9-13-4-8-26(23,24)17(13)10-21(11-17)14(22)16(18)5-2-6-16/h3,7,13H,2,4-6,8-11H2,1H3
InChIKeyKEXKDGICWIHVHV-UHFFFAOYSA-N
XLogP1.07
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone (CID 131671694) is (1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone is Cc1ccnc(OCC2CCS(=O)(=O)C23CN(C(=O)C2(F)CCC2)C3)n1.
What is the InChIKey of (1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is KEXKDGICWIHVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4S/c1-12-3-7-19-15(20-12)25-9-13-4-8-26(23,24)17(13)10-21(11-17)14(22)16(18)5-2-6-16/h3,7,13H,2,4-6,8-11H2,1H3.
What are the key properties of (1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone?
(1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 383.45 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclobutyl)-[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 131671694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).