[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)-λ4-sulfanyl]furan-2-yl]methanone

C28H29FN2O4S — CID 123979969

IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)-λ4-sulfanyl]furan-2-yl]methanone
SMILESCS(C)(O)c1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)oc1C#Cc1ccccc1F
InChIInChI=1S/C28H29FN2O4S/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
InChIKeyBZLIQYFAGSPYIG-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.74
Rot. Bonds3

About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)-λ4-sulfanyl]furan-2-yl]methanone

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)-λ4-sulfanyl]furan-2-yl]methanone (PubChem CID 123979969) has the molecular formula C28H29FN2O4S and a molecular weight of 508.62 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)-λ4-sulfanyl]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)-λ4-sulfanyl]furan-2-yl]methanone
PubChem CID123979969
Molecular FormulaC28H29FN2O4S
Molecular Weight508.62 g/mol
Exact Mass508.18
IUPAC Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)-λ4-sulfanyl]furan-2-yl]methanone
SMILESCS(C)(O)c1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)oc1C#Cc1ccccc1F
InChIInChI=1S/C28H29FN2O4S/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
InChIKeyBZLIQYFAGSPYIG-UHFFFAOYSA-N
XLogP4.74
TPSA88.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)-λ4-sulfanyl]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)-λ4-sulfanyl]furan-2-yl]methanone (CID 123979969) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)-λ4-sulfanyl]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)-λ4-sulfanyl]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)-λ4-sulfanyl]furan-2-yl]methanone is CS(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)-λ4-sulfanyl]furan-2-yl]methanone?
The InChIKey is BZLIQYFAGSPYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4S/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)-λ4-sulfanyl]furan-2-yl]methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)-λ4-sulfanyl]furan-2-yl]methanone has a molecular weight of 508.62 g/mol, XLogP of 4.74, 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)-λ4-sulfanyl]furan-2-yl]methanone is sourced from PubChem (CID 123979969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).