3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one

C20H23N3O2 — CID 167746207

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one
SMILESC#CCCC1(CCC(=O)N2CCCC3(C2)OCc2ccccc23)N=N1
InChIInChI=1S/C20H23N3O2/c1-2-3-11-20(21-22-20)12-9-18(24)23-13-6-10-19(15-23)17-8-5-4-7-16(17)14-25-19/h1,4-5,7-8H,3,6,9-15H2
InChIKeyVWZQCWYJPJNIMM-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.39
Rot. Bonds5

About 3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one (PubChem CID 167746207) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one
PubChem CID167746207
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one
SMILESC#CCCC1(CCC(=O)N2CCCC3(C2)OCc2ccccc23)N=N1
InChIInChI=1S/C20H23N3O2/c1-2-3-11-20(21-22-20)12-9-18(24)23-13-6-10-19(15-23)17-8-5-4-7-16(17)14-25-19/h1,4-5,7-8H,3,6,9-15H2
InChIKeyVWZQCWYJPJNIMM-UHFFFAOYSA-N
XLogP3.39
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one (CID 167746207) is 3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one is C#CCCC1(CCC(=O)N2CCCC3(C2)OCc2ccccc23)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one?
The InChIKey is VWZQCWYJPJNIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-2-3-11-20(21-22-20)12-9-18(24)23-13-6-10-19(15-23)17-8-5-4-7-16(17)14-25-19/h1,4-5,7-8H,3,6,9-15H2.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one has a molecular weight of 337.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one is sourced from PubChem (CID 167746207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).