8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H29FN4O3 — CID 110084338

IUPAC8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1CCC2(CC1)NC(=O)N(C1CCCN(C(=O)Cc3cccc(F)c3)C1)C2=O
InChIInChI=1S/C22H29FN4O3/c1-2-25-11-8-22(9-12-25)20(29)27(21(30)24-22)18-7-4-10-26(15-18)19(28)14-16-5-3-6-17(23)13-16/h3,5-6,13,18H,2,4,7-12,14-15H2,1H3,(H,24,30)
InChIKeyOCHZTKKNYMRJGZ-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.77
Rot. Bonds4

About 8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110084338) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is 8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110084338
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1CCC2(CC1)NC(=O)N(C1CCCN(C(=O)Cc3cccc(F)c3)C1)C2=O
InChIInChI=1S/C22H29FN4O3/c1-2-25-11-8-22(9-12-25)20(29)27(21(30)24-22)18-7-4-10-26(15-18)19(28)14-16-5-3-6-17(23)13-16/h3,5-6,13,18H,2,4,7-12,14-15H2,1H3,(H,24,30)
InChIKeyOCHZTKKNYMRJGZ-UHFFFAOYSA-N
XLogP1.77
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084372
8-ethyl-3-[1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084314
3-[1-(cyclohexanecarbonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084320
N-[2-[3-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 110084309
3-(1-benzoylpiperidin-3-yl)-8-benzyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110075843
3-[(3S)-1-ethylpiperidin-3-yl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620696
3-[1-(2-methylpropanoyl)piperidin-3-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084347
3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084326
3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110247372
3-[(3R)-1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620594
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084230

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110084338) is 8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1CCC2(CC1)NC(=O)N(C1CCCN(C(=O)Cc3cccc(F)c3)C1)C2=O.
What is the InChIKey of 8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is OCHZTKKNYMRJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-2-25-11-8-22(9-12-25)20(29)27(21(30)24-22)18-7-4-10-26(15-18)19(28)14-16-5-3-6-17(23)13-16/h3,5-6,13,18H,2,4,7-12,14-15H2,1H3,(H,24,30).
What are the key properties of 8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 416.50 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110084338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).