1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile

C20H19FN2O2 — CID 163199480

IUPAC1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile
SMILESCN(C)CCCC1(c2cccc(F)c2)OC(=O)c2cc(C#N)ccc21
InChIInChI=1S/C20H19FN2O2/c1-23(2)10-4-9-20(15-5-3-6-16(21)12-15)18-8-7-14(13-22)11-17(18)19(24)25-20/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyGBOCGAKWKDQDGM-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.45
Rot. Bonds5

About 1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile

1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile (PubChem CID 163199480) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile
PubChem CID163199480
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile
SMILESCN(C)CCCC1(c2cccc(F)c2)OC(=O)c2cc(C#N)ccc21
InChIInChI=1S/C20H19FN2O2/c1-23(2)10-4-9-20(15-5-3-6-16(21)12-15)18-8-7-14(13-22)11-17(18)19(24)25-20/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyGBOCGAKWKDQDGM-UHFFFAOYSA-N
XLogP3.45
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile 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

Escitalopram Oxalate
CID 146571
1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarboxamide
CID 10193515
Citalopram Carboxaldehyde
CID 9883857
2-fluoro-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile
CID 53354783
5-Dimethylaminobutyryl citalopram
CID 56643874
4-(2-{4-[2-(1-Oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl)benzonitrile
CID 56970861
methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
CID 72792767
2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile
CID 57331542
1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-5-Isobenzofurancarboxylic acid
CID 9928044
1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarbonitrile
CID 11484526
Citalopram oxalate, (R)-
CID 45038690
2-fluoro-5-(((1Z)-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene)methyl)benzonitrile
CID 53485387

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile (CID 163199480) is 1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile is CN(C)CCCC1(c2cccc(F)c2)OC(=O)c2cc(C#N)ccc21.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile?
The InChIKey is GBOCGAKWKDQDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-23(2)10-4-9-20(15-5-3-6-16(21)12-15)18-8-7-14(13-22)11-17(18)19(24)25-20/h3,5-8,11-12H,4,9-10H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile?
1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile has a molecular weight of 338.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 163199480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).