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

C27H26FN3O — CID 138679101

IUPAC3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc4nccnc4c3)ccc21
InChIInChI=1S/C27H26FN3O/c1-31(2)15-3-12-27(22-6-8-23(28)9-7-22)24-10-4-19(16-21(24)18-32-27)20-5-11-25-26(17-20)30-14-13-29-25/h4-11,13-14,16-17H,3,12,15,18H2,1-2H3
InChIKeyXIUOSAFHNMCCAY-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.55
Rot. Bonds6

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

3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 138679101) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID138679101
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc4nccnc4c3)ccc21
InChIInChI=1S/C27H26FN3O/c1-31(2)15-3-12-27(22-6-8-23(28)9-7-22)24-10-4-19(16-21(24)18-32-27)20-5-11-25-26(17-20)30-14-13-29-25/h4-11,13-14,16-17H,3,12,15,18H2,1-2H3
InChIKeyXIUOSAFHNMCCAY-UHFFFAOYSA-N
XLogP5.55
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-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

Related Compounds

1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 10050311
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10051533
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10322400
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[1,4-dihydroisochromene-3,4'-piperidine]
CID 10322401
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10346661
1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 72793661
8-Isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360696
3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 139319362
3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 162640336
N-(2,6-dimethylphenyl)-10-(2-fluorophenyl)-8aH-[1,3]oxazolo[3,2-a][1,10]phenanthrolin-11-amine
CID 16663557
3-[1-(4-fluorophenyl)-5-pyridin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 162640339
8-[1-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)quinoline
CID 25168130

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 138679101) is 3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc4nccnc4c3)ccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is XIUOSAFHNMCCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O/c1-31(2)15-3-12-27(22-6-8-23(28)9-7-22)24-10-4-19(16-21(24)18-32-27)20-5-11-25-26(17-20)30-14-13-29-25/h4-11,13-14,16-17H,3,12,15,18H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 427.52 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 138679101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).