8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C17H18FN3O3 — CID 154775335

IUPAC8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(=CC(=O)N1CCC2(CC1)NC(=O)NC2=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c1-11(12-2-4-13(18)5-3-12)10-14(22)21-8-6-17(7-9-21)15(23)19-16(24)20-17/h2-5,10H,6-9H2,1H3,(H2,19,20,23,24)
InChIKeyKWNPLAMCLMVWIM-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.43
Rot. Bonds2

About 8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 154775335) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID154775335
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(=CC(=O)N1CCC2(CC1)NC(=O)NC2=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c1-11(12-2-4-13(18)5-3-12)10-14(22)21-8-6-17(7-9-21)15(23)19-16(24)20-17/h2-5,10H,6-9H2,1H3,(H2,19,20,23,24)
InChIKeyKWNPLAMCLMVWIM-UHFFFAOYSA-N
XLogP1.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-(4-aminobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 60963106
N-[4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]acetamide
CID 36871410
8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 56807566
8-butanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109419
N-[4-(2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carbonyl)phenyl]acetamide
CID 147946816
8-[2-(methylamino)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 54873032
8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 91942252
7-(6-fluoropyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 79210280
(E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 167837787
8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110713863
3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one
CID 72687189
8-(6-chloropyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 60709573

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 154775335) is 8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(=CC(=O)N1CCC2(CC1)NC(=O)NC2=O)c1ccc(F)cc1.
What is the InChIKey of 8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is KWNPLAMCLMVWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-11(12-2-4-13(18)5-3-12)10-14(22)21-8-6-17(7-9-21)15(23)19-16(24)20-17/h2-5,10H,6-9H2,1H3,(H2,19,20,23,24).
What are the key properties of 8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 331.35 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 154775335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).