3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine

C37H33F2N3O2 — CID 59098520

IUPAC3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc([N+]#[C-])ccc21)c1ccc(F)cc1
InChIInChI=1S/C37H33F2N3O2/c1-40-32-14-16-34-26(22-32)24-43-36(34,28-6-10-30(38)11-7-28)18-4-20-42(3)21-5-19-37(29-8-12-31(39)13-9-29)35-17-15-33(41-2)23-27(35)25-44-37/h6-17,22-23H,4-5,18-21,24-25H2,3H3
InChIKeyAWMCPUYLXZZKQA-UHFFFAOYSA-N
MW589.69 g/mol
LogP8.81
Rot. Bonds10

About 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine

3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine (PubChem CID 59098520) has the molecular formula C37H33F2N3O2 and a molecular weight of 589.69 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine
PubChem CID59098520
Molecular FormulaC37H33F2N3O2
Molecular Weight589.69 g/mol
Exact Mass589.25
IUPAC Name3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc([N+]#[C-])ccc21)c1ccc(F)cc1
InChIInChI=1S/C37H33F2N3O2/c1-40-32-14-16-34-26(22-32)24-43-36(34,28-6-10-30(38)11-7-28)18-4-20-42(3)21-5-19-37(29-8-12-31(39)13-9-29)35-17-15-33(41-2)23-27(35)25-44-37/h6-17,22-23H,4-5,18-21,24-25H2,3H3
InChIKeyAWMCPUYLXZZKQA-UHFFFAOYSA-N
XLogP8.81
TPSA30.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine (CID 59098520) is 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine is [C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc([N+]#[C-])ccc21)c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine?
The InChIKey is AWMCPUYLXZZKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F2N3O2/c1-40-32-14-16-34-26(22-32)24-43-36(34,28-6-10-30(38)11-7-28)18-4-20-42(3)21-5-19-37(29-8-12-31(39)13-9-29)35-17-15-33(41-2)23-27(35)25-44-37/h6-17,22-23H,4-5,18-21,24-25H2,3H3.
What are the key properties of 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine has a molecular weight of 589.69 g/mol, XLogP of 8.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl]-N-methylpropan-1-amine is sourced from PubChem (CID 59098520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).