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

C20H21BrN4O5 — CID 55401391

IUPAC[3-(3-bromophenyl)-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(-c3cccc(Br)c3)no1)C2=O
InChIInChI=1S/C20H21BrN4O5/c1-12-5-7-20(8-6-12)18(27)25(19(28)23-20)10-16(26)29-11-15-22-17(24-30-15)13-3-2-4-14(21)9-13/h2-4,9,12H,5-8,10-11H2,1H3,(H,23,28)
InChIKeyHGZFXDKXSMKQSH-UHFFFAOYSA-N
MW477.32 g/mol
LogP3.04
Rot. Bonds5

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

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 55401391) has the molecular formula C20H21BrN4O5 and a molecular weight of 477.32 g/mol. Its IUPAC name is [3-(3-bromophenyl)-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-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID55401391
Molecular FormulaC20H21BrN4O5
Molecular Weight477.32 g/mol
Exact Mass476.07
IUPAC Name[3-(3-bromophenyl)-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(-c3cccc(Br)c3)no1)C2=O
InChIInChI=1S/C20H21BrN4O5/c1-12-5-7-20(8-6-12)18(27)25(19(28)23-20)10-16(26)29-11-15-22-17(24-30-15)13-3-2-4-14(21)9-13/h2-4,9,12H,5-8,10-11H2,1H3,(H,23,28)
InChIKeyHGZFXDKXSMKQSH-UHFFFAOYSA-N
XLogP3.04
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55312376
[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
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562849
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175092
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-phenylcyclopropane-1-carboxylate
CID 8641401
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955413
2-(4-bromophenoxy)ethyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 47093906
(4-bromo-2-fluorophenyl) 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55341150
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate
CID 46608364
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate
CID 9339321
3-(3-bromophenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole
CID 63870917

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-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-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 55401391) is [3-(3-bromophenyl)-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-(3-bromophenyl)-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-(3-bromophenyl)-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(-c3cccc(Br)c3)no1)C2=O.
What is the InChIKey of [3-(3-bromophenyl)-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 HGZFXDKXSMKQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O5/c1-12-5-7-20(8-6-12)18(27)25(19(28)23-20)10-16(26)29-11-15-22-17(24-30-15)13-3-2-4-14(21)9-13/h2-4,9,12H,5-8,10-11H2,1H3,(H,23,28).
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
[3-(3-bromophenyl)-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 477.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-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 55401391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).