[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C21H23FN4O6 — CID 46643128

IUPAC[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)OCc1nc(COc3ccc(F)cc3)no1)C2=O
InChIInChI=1S/C21H23FN4O6/c1-13-6-8-21(9-7-13)19(28)26(20(29)24-21)10-18(27)31-12-17-23-16(25-32-17)11-30-15-4-2-14(22)3-5-15/h2-5,13H,6-12H2,1H3,(H,24,29)
InChIKeyGGLIDFMQHLVLPP-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.33
Rot. Bonds7

About [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 46643128) has the molecular formula C21H23FN4O6 and a molecular weight of 446.44 g/mol. Its IUPAC name is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID46643128
Molecular FormulaC21H23FN4O6
Molecular Weight446.44 g/mol
Exact Mass446.16
IUPAC Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)OCc1nc(COc3ccc(F)cc3)no1)C2=O
InChIInChI=1S/C21H23FN4O6/c1-13-6-8-21(9-7-13)19(28)26(20(29)24-21)10-18(27)31-12-17-23-16(25-32-17)11-30-15-4-2-14(22)3-5-15/h2-5,13H,6-12H2,1H3,(H,24,29)
InChIKeyGGLIDFMQHLVLPP-UHFFFAOYSA-N
XLogP2.33
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 46643128) is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CC1CCC2(CC1)NC(=O)N(CC(=O)OCc1nc(COc3ccc(F)cc3)no1)C2=O.
What is the InChIKey of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is GGLIDFMQHLVLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O6/c1-13-6-8-21(9-7-13)19(28)26(20(29)24-21)10-18(27)31-12-17-23-16(25-32-17)11-30-15-4-2-14(22)3-5-15/h2-5,13H,6-12H2,1H3,(H,24,29).
What are the key properties of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 446.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 46643128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).