1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

C20H16N4O2 — CID 20587800

IUPAC1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILES[C-]#[N+]c1ccc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2c1
InChIInChI=1S/C20H16N4O2/c1-21-13-6-7-16-17(12-13)23-19(22-16)24-10-8-20(9-11-24)15-5-3-2-4-14(15)18(25)26-20/h2-7,12H,8-11H2,(H,22,23)
InChIKeyNPKUPHZFXQTKMS-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.78
Rot. Bonds1

About 1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 20587800) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID20587800
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILES[C-]#[N+]c1ccc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2c1
InChIInChI=1S/C20H16N4O2/c1-21-13-6-7-16-17(12-13)23-19(22-16)24-10-8-20(9-11-24)15-5-3-2-4-14(15)18(25)26-20/h2-7,12H,8-11H2,(H,22,23)
InChIKeyNPKUPHZFXQTKMS-UHFFFAOYSA-N
XLogP3.78
TPSA62.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 20587800) is 1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is [C-]#[N+]c1ccc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2c1.
What is the InChIKey of 1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is NPKUPHZFXQTKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-21-13-6-7-16-17(12-13)23-19(22-16)24-10-8-20(9-11-24)15-5-3-2-4-14(15)18(25)26-20/h2-7,12H,8-11H2,(H,22,23).
What are the key properties of 1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 344.37 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 20587800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).