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

C20H19ClFN3O2 — CID 142613371

IUPAC4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(N2CCc3cc(OC/C(=C\F)CN)ccc3C2=O)cc1
InChIInChI=1S/C20H18FN3O2.ClH/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;1H/b15-10-;
InChIKeyNNYGFNAUTCINJV-AZJSCORLSA-N
MW387.84 g/mol
LogP3.37
Rot. Bonds5

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

4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride (PubChem CID 142613371) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride
PubChem CID142613371
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(N2CCc3cc(OC/C(=C\F)CN)ccc3C2=O)cc1
InChIInChI=1S/C20H18FN3O2.ClH/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;1H/b15-10-;
InChIKeyNNYGFNAUTCINJV-AZJSCORLSA-N
XLogP3.37
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride with MolForge

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Related Compounds

4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile
CID 142613370
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-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 142613379
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one
CID 142613419
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;hydrochloride
CID 142613400
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 142613401
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
2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride
CID 155724461
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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride?
The IUPAC name of 4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride (CID 142613371) is 4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(N2CCc3cc(OC/C(=C\F)CN)ccc3C2=O)cc1.
What is the InChIKey of 4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride?
The InChIKey is NNYGFNAUTCINJV-AZJSCORLSA-N. The full InChI is InChI=1S/C20H18FN3O2.ClH/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;1H/b15-10-;.
What are the key properties of 4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride?
4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride has a molecular weight of 387.84 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 142613371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).