[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone

C28H29FN2O4Si — CID 90213573

About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone (PubChem CID 90213573) has the molecular formula C28H29FN2O4Si and a molecular weight of 504.63 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone.

Molecular Properties

• Compound Name: [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone
• PubChem CID: 90213573
• Molecular Formula: C28H29FN2O4Si
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.19
• IUPAC Name: [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone
• SMILES: C[Si](C)(O)c1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)oc1C#Cc1ccccc1F
• InChI: InChI=1S/C28H29FN2O4Si/c1-36(2,33)26-16-25(35-24(26)10-8-20-5-3-4-6-22(20)29)27(32)31-13-11-28(12-14-31)18-34-23-9-7-19(17-30)15-21(23)28/h3-7,9,15-16,33H,11-14,17-18,30H2,1-2H3
• InChIKey: UOTYCCRVAXHORC-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 88.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone?

The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone (CID 90213573) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone.

What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone?

The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone is C[Si](C)(O)c1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)oc1C#Cc1ccccc1F.

What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone?

The InChIKey is UOTYCCRVAXHORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4Si/c1-36(2,33)26-16-25(35-24(26)10-8-20-5-3-4-6-22(20)29)27(32)31-13-11-28(12-14-31)18-34-23-9-7-19(17-30)15-21(23)28/h3-7,9,15-16,33H,11-14,17-18,30H2,1-2H3.

What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone?

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone has a molecular weight of 504.63 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone is sourced from PubChem (CID 90213573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).