[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C25H31FN4O5 — CID 16555744

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1)C2=O
InChIInChI=1S/C25H31FN4O5/c1-24(2,3)17-9-11-25(12-10-17)22(33)30(23(34)28-25)15-21(32)35-16-20(31)29(14-4-13-27)19-7-5-18(26)6-8-19/h5-8,17H,4,9-12,14-16H2,1-3H3,(H,28,34)
InChIKeyJYCHGDYLLKIKJH-UHFFFAOYSA-N
MW486.54 g/mol
LogP3.14
Rot. Bonds7

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 16555744) has the molecular formula C25H31FN4O5 and a molecular weight of 486.54 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID16555744
Molecular FormulaC25H31FN4O5
Molecular Weight486.54 g/mol
Exact Mass486.23
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1)C2=O
InChIInChI=1S/C25H31FN4O5/c1-24(2,3)17-9-11-25(12-10-17)22(33)30(23(34)28-25)15-21(32)35-16-20(31)29(14-4-13-27)19-7-5-18(26)6-8-19/h5-8,17H,4,9-12,14-16H2,1-3H3,(H,28,34)
InChIKeyJYCHGDYLLKIKJH-UHFFFAOYSA-N
XLogP3.14
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate with MolForge

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Related Compounds

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55311775
2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide
CID 55354921
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16579559
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 16524094
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 78851600
(4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 9011202
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
(4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 9011182
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433393
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55366302
ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16601577
N-(2-cyanoethyl)-2-[(4R)-4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 2099551

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 16555744) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1)C2=O.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is JYCHGDYLLKIKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5/c1-24(2,3)17-9-11-25(12-10-17)22(33)30(23(34)28-25)15-21(32)35-16-20(31)29(14-4-13-27)19-7-5-18(26)6-8-19/h5-8,17H,4,9-12,14-16H2,1-3H3,(H,28,34).
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 486.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 16555744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).