[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

C21H26FN3O5 — CID 8671672

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESO=C(COC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O5/c22-16-7-5-15(6-8-16)9-12-23-17(26)14-30-18(27)4-3-13-25-19(28)21(24-20(25)29)10-1-2-11-21/h5-8H,1-4,9-14H2,(H,23,26)(H,24,29)
InChIKeyIUXKTTACOYPQFC-UHFFFAOYSA-N
MW419.45 g/mol
LogP1.67
Rot. Bonds9

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (PubChem CID 8671672) has the molecular formula C21H26FN3O5 and a molecular weight of 419.45 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
PubChem CID8671672
Molecular FormulaC21H26FN3O5
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESO=C(COC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O5/c22-16-7-5-15(6-8-16)9-12-23-17(26)14-30-18(27)4-3-13-25-19(28)21(24-20(25)29)10-1-2-11-21/h5-8H,1-4,9-14H2,(H,23,26)(H,24,29)
InChIKeyIUXKTTACOYPQFC-UHFFFAOYSA-N
XLogP1.67
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (CID 8671672) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is O=C(COC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The InChIKey is IUXKTTACOYPQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5/c22-16-7-5-15(6-8-16)9-12-23-17(26)14-30-18(27)4-3-13-25-19(28)21(24-20(25)29)10-1-2-11-21/h5-8H,1-4,9-14H2,(H,23,26)(H,24,29).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate has a molecular weight of 419.45 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is sourced from PubChem (CID 8671672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).