1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one

C24H22FNO3 — CID 11246302

IUPAC1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one
SMILESCCCC(=O)N1CCC2(CC1)Oc1ccc(C#Cc3cccc(F)c3)cc1C2=O
InChIInChI=1S/C24H22FNO3/c1-2-4-22(27)26-13-11-24(12-14-26)23(28)20-16-18(9-10-21(20)29-24)8-7-17-5-3-6-19(25)15-17/h3,5-6,9-10,15-16H,2,4,11-14H2,1H3
InChIKeyVFDFKWGAHRCJQE-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.96
Rot. Bonds2

About 1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one

1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one (PubChem CID 11246302) has the molecular formula C24H22FNO3 and a molecular weight of 391.44 g/mol. Its IUPAC name is 1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one.

Molecular Properties

Compound Name1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one
PubChem CID11246302
Molecular FormulaC24H22FNO3
Molecular Weight391.44 g/mol
Exact Mass391.16
IUPAC Name1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one
SMILESCCCC(=O)N1CCC2(CC1)Oc1ccc(C#Cc3cccc(F)c3)cc1C2=O
InChIInChI=1S/C24H22FNO3/c1-2-4-22(27)26-13-11-24(12-14-26)23(28)20-16-18(9-10-21(20)29-24)8-7-17-5-3-6-19(25)15-17/h3,5-6,9-10,15-16H,2,4,11-14H2,1H3
InChIKeyVFDFKWGAHRCJQE-UHFFFAOYSA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-butanoyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734528
5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid
CID 123873344
5-propanoylspiro[1-benzofuran-2,1'-cyclopropane]-3-one
CID 12926044
1'-butanoyl-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735814
1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
1'-[4-(4-ethylphenoxy)butanoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758828
1-(6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione
CID 108735144
1'-benzoyl-6-fluorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 125498789
4-(6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 108758337
1'-butanoyl-6-chloro-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735412
(4,4-difluoropiperidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
CID 70789102
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813

Frequently Asked Questions

What is the IUPAC name of 1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one?
The IUPAC name of 1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one (CID 11246302) is 1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one.
What is the SMILES notation for 1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one?
The canonical SMILES for 1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one is CCCC(=O)N1CCC2(CC1)Oc1ccc(C#Cc3cccc(F)c3)cc1C2=O.
What is the InChIKey of 1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one?
The InChIKey is VFDFKWGAHRCJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO3/c1-2-4-22(27)26-13-11-24(12-14-26)23(28)20-16-18(9-10-21(20)29-24)8-7-17-5-3-6-19(25)15-17/h3,5-6,9-10,15-16H,2,4,11-14H2,1H3.
What are the key properties of 1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one?
1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one has a molecular weight of 391.44 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butanoyl-5-[2-(3-fluorophenyl)ethynyl]spiro[1-benzofuran-2,4'-piperidine]-3-one is sourced from PubChem (CID 11246302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).