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

C26H23FN2O3 — CID 42623693

IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC1)CO2
InChIInChI=1S/C26H23FN2O3/c27-22-4-2-1-3-19(22)6-7-20-8-10-24(32-20)25(30)29-13-11-26(12-14-29)17-31-23-9-5-18(16-28)15-21(23)26/h1-5,8-10,15H,11-14,16-17,28H2
InChIKeyCWOORTITEUFHMS-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.84
Rot. Bonds2

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

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone (PubChem CID 42623693) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone
PubChem CID42623693
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC1)CO2
InChIInChI=1S/C26H23FN2O3/c27-22-4-2-1-3-19(22)6-7-20-8-10-24(32-20)25(30)29-13-11-26(12-14-29)17-31-23-9-5-18(16-28)15-21(23)26/h1-5,8-10,15H,11-14,16-17,28H2
InChIKeyCWOORTITEUFHMS-UHFFFAOYSA-N
XLogP3.84
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
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 [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone (CID 42623693) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]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]furan-2-yl]methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone is NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC1)CO2.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone?
The InChIKey is CWOORTITEUFHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3/c27-22-4-2-1-3-19(22)6-7-20-8-10-24(32-20)25(30)29-13-11-26(12-14-29)17-31-23-9-5-18(16-28)15-21(23)26/h1-5,8-10,15H,11-14,16-17,28H2.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone has a molecular weight of 430.48 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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]furan-2-yl]methanone is sourced from PubChem (CID 42623693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).