2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile

C16H20FN3O — CID 110448130

IUPAC2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile
SMILESCCN(CC)CCCN1C(=O)c2c(F)cccc2C1C#N
InChIInChI=1S/C16H20FN3O/c1-3-19(4-2)9-6-10-20-14(11-18)12-7-5-8-13(17)15(12)16(20)21/h5,7-8,14H,3-4,6,9-10H2,1-2H3
InChIKeyXTWXYQJESIPEKB-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.58
Rot. Bonds6

About 2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile

2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448130) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448130
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile
SMILESCCN(CC)CCCN1C(=O)c2c(F)cccc2C1C#N
InChIInChI=1S/C16H20FN3O/c1-3-19(4-2)9-6-10-20-14(11-18)12-7-5-8-13(17)15(12)16(20)21/h5,7-8,14H,3-4,6,9-10H2,1-2H3
InChIKeyXTWXYQJESIPEKB-UHFFFAOYSA-N
XLogP2.58
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile
CID 110448403
4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448353
1-[3-(diethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 2926508
2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447992
2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448057
2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448248
(2R)-1-[3-(diethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 1081116
2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448022
2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447979
2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile
CID 110448738
4,6-difluoro-2-(2-methyl-2-phenylpropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448415
2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110449479

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile (CID 110448130) is 2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile is CCN(CC)CCCN1C(=O)c2c(F)cccc2C1C#N.
What is the InChIKey of 2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is XTWXYQJESIPEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-3-19(4-2)9-6-10-20-14(11-18)12-7-5-8-13(17)15(12)16(20)21/h5,7-8,14H,3-4,6,9-10H2,1-2H3.
What are the key properties of 2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile?
2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 289.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).