1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione

C20H24FN3O5 — CID 53063732

IUPAC1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione
SMILESO=C(CN1CCN(Cc2ccc(F)cc2)C(=O)C1=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C20H24FN3O5/c21-16-3-1-15(2-4-16)13-23-9-10-24(19(27)18(23)26)14-17(25)22-7-5-20(6-8-22)28-11-12-29-20/h1-4H,5-14H2
InChIKeyLTKPDSWJSZDDQM-UHFFFAOYSA-N
MW405.43 g/mol
LogP0.36
Rot. Bonds4

About 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione

1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione (PubChem CID 53063732) has the molecular formula C20H24FN3O5 and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione
PubChem CID53063732
Molecular FormulaC20H24FN3O5
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC Name1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione
SMILESO=C(CN1CCN(Cc2ccc(F)cc2)C(=O)C1=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C20H24FN3O5/c21-16-3-1-15(2-4-16)13-23-9-10-24(19(27)18(23)26)14-17(25)22-7-5-20(6-8-22)28-11-12-29-20/h1-4H,5-14H2
InChIKeyLTKPDSWJSZDDQM-UHFFFAOYSA-N
XLogP0.36
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione
CID 53063986
1-[(4-chlorophenyl)methyl]-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]imidazolidin-2-one
CID 3236743
1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063899
2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 20886562
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 113164363
2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 43057701
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one
CID 110355764
N-(4-fluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 2207260
5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one
CID 22522746
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-1-one
CID 110333036
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylacetamide
CID 53063672
1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 55909367

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione (CID 53063732) is 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione is O=C(CN1CCN(Cc2ccc(F)cc2)C(=O)C1=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione?
The InChIKey is LTKPDSWJSZDDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5/c21-16-3-1-15(2-4-16)13-23-9-10-24(19(27)18(23)26)14-17(25)22-7-5-20(6-8-22)28-11-12-29-20/h1-4H,5-14H2.
What are the key properties of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione?
1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione has a molecular weight of 405.43 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53063732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).