6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride

C18H19ClFN3O2 — CID 142613379

IUPAC6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCl.NC/C(=C\F)COc1ccc2c(c1)CCN(c1ccccn1)C2=O
InChIInChI=1S/C18H18FN3O2.ClH/c19-10-13(11-20)12-24-15-4-5-16-14(9-15)6-8-22(18(16)23)17-3-1-2-7-21-17;/h1-5,7,9-10H,6,8,11-12,20H2;1H/b13-10+;
InChIKeyRGEWDEXNBAZVLR-RSGUCCNWSA-N
MW363.82 g/mol
LogP2.90
Rot. Bonds5

About 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride

6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride (PubChem CID 142613379) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride
PubChem CID142613379
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCl.NC/C(=C\F)COc1ccc2c(c1)CCN(c1ccccn1)C2=O
InChIInChI=1S/C18H18FN3O2.ClH/c19-10-13(11-20)12-24-15-4-5-16-14(9-15)6-8-22(18(16)23)17-3-1-2-7-21-17;/h1-5,7,9-10H,6,8,11-12,20H2;1H/b13-10+;
InChIKeyRGEWDEXNBAZVLR-RSGUCCNWSA-N
XLogP2.90
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride with MolForge

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Related Compounds

6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one
CID 142613419
4-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile
CID 142613370
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
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one
CID 142613323
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 142613401
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 155349030
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
2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one
CID 162411667
2-cyclopentyl-6-[2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 160534743

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride?
The IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride (CID 142613379) is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride?
The canonical SMILES for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride is Cl.NC/C(=C\F)COc1ccc2c(c1)CCN(c1ccccn1)C2=O.
What is the InChIKey of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride?
The InChIKey is RGEWDEXNBAZVLR-RSGUCCNWSA-N. The full InChI is InChI=1S/C18H18FN3O2.ClH/c19-10-13(11-20)12-24-15-4-5-16-14(9-15)6-8-22(18(16)23)17-3-1-2-7-21-17;/h1-5,7,9-10H,6,8,11-12,20H2;1H/b13-10+;.
What are the key properties of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride?
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride has a molecular weight of 363.82 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 142613379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).