4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine

C27H26FN3O — CID 138752174

IUPAC4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine
SMILESCC(C)(N)CCC1(c2ccc(F)cc2)OCc2cc(-c3ccc4nccnc4c3)ccc21
InChIInChI=1S/C27H26FN3O/c1-26(2,29)11-12-27(21-5-7-22(28)8-6-21)23-9-3-18(15-20(23)17-32-27)19-4-10-24-25(16-19)31-14-13-30-24/h3-10,13-16H,11-12,17,29H2,1-2H3
InChIKeyPHHVKHSWOUJAIP-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.73
Rot. Bonds5

About 4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine

4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine (PubChem CID 138752174) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine
PubChem CID138752174
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine
SMILESCC(C)(N)CCC1(c2ccc(F)cc2)OCc2cc(-c3ccc4nccnc4c3)ccc21
InChIInChI=1S/C27H26FN3O/c1-26(2,29)11-12-27(21-5-7-22(28)8-6-21)23-9-3-18(15-20(23)17-32-27)19-4-10-24-25(16-19)31-14-13-30-24/h3-10,13-16H,11-12,17,29H2,1-2H3
InChIKeyPHHVKHSWOUJAIP-UHFFFAOYSA-N
XLogP5.73
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-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 4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine?
The IUPAC name of 4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine (CID 138752174) is 4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine?
The canonical SMILES for 4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine is CC(C)(N)CCC1(c2ccc(F)cc2)OCc2cc(-c3ccc4nccnc4c3)ccc21.
What is the InChIKey of 4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine?
The InChIKey is PHHVKHSWOUJAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O/c1-26(2,29)11-12-27(21-5-7-22(28)8-6-21)23-9-3-18(15-20(23)17-32-27)19-4-10-24-25(16-19)31-14-13-30-24/h3-10,13-16H,11-12,17,29H2,1-2H3.
What are the key properties of 4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine?
4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine has a molecular weight of 427.52 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine is sourced from PubChem (CID 138752174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).