4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile

C20H18FN3O2 — CID 142613370

IUPAC4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile
SMILESN#Cc1ccc(N2CCc3cc(OC/C(=C/F)CN)ccc3C2=O)cc1
InChIInChI=1S/C20H18FN3O2/c21-10-15(12-23)13-26-18-5-6-19-16(9-18)7-8-24(20(19)25)17-3-1-14(11-22)2-4-17/h1-6,9-10H,7-8,12-13,23H2/b15-10+
InChIKeyULOQRQKZKLGBHG-XNTDXEJSSA-N
MW351.38 g/mol
LogP2.95
Rot. Bonds5

About 4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile

4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile (PubChem CID 142613370) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile
PubChem CID142613370
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile
SMILESN#Cc1ccc(N2CCc3cc(OC/C(=C/F)CN)ccc3C2=O)cc1
InChIInChI=1S/C20H18FN3O2/c21-10-15(12-23)13-26-18-5-6-19-16(9-18)7-8-24(20(19)25)17-3-1-14(11-22)2-4-17/h1-6,9-10H,7-8,12-13,23H2/b15-10+
InChIKeyULOQRQKZKLGBHG-XNTDXEJSSA-N
XLogP2.95
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile 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

4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride
CID 142613371
tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 155349003
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one
CID 142613419
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 142613379
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 159076818
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 142613401
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride
CID 142613400
7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 142613389
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid
CID 155141670
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 155349030
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one
CID 142613323
2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride
CID 155724461

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile?
The IUPAC name of 4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile (CID 142613370) is 4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile?
The canonical SMILES for 4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile is N#Cc1ccc(N2CCc3cc(OC/C(=C/F)CN)ccc3C2=O)cc1.
What is the InChIKey of 4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile?
The InChIKey is ULOQRQKZKLGBHG-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-10-15(12-23)13-26-18-5-6-19-16(9-18)7-8-24(20(19)25)17-3-1-14(11-22)2-4-17/h1-6,9-10H,7-8,12-13,23H2/b15-10+.
What are the key properties of 4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile?
4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile has a molecular weight of 351.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile is sourced from PubChem (CID 142613370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).