7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one

C13H15FN2O2 — CID 142613307

IUPAC7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNC/C(=C\F)COc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C13H15FN2O2/c14-6-9(7-15)8-18-11-2-1-10-3-4-16-13(17)12(10)5-11/h1-2,5-6H,3-4,7-8,15H2,(H,16,17)/b9-6+
InChIKeyCTHPFTAEFDWDOR-RMKNXTFCSA-N
MW250.27 g/mol
LogP1.16
Rot. Bonds4

About 7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one

7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 142613307) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID142613307
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNC/C(=C\F)COc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C13H15FN2O2/c14-6-9(7-15)8-18-11-2-1-10-3-4-16-13(17)12(10)5-11/h1-2,5-6H,3-4,7-8,15H2,(H,16,17)/b9-6+
InChIKeyCTHPFTAEFDWDOR-RMKNXTFCSA-N
XLogP1.16
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid
CID 146417817
7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 142613389
7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one
CID 83853149
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride
CID 175136574
7-butoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 145310441
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
CID 146427565
7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 71428183
7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-isoquinolin-1-one
CID 83853150
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 142613379
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
6-[(2E)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-2,7-naphthyridin-1-one
CID 161396154

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one (CID 142613307) is 7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one is NC/C(=C\F)COc1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is CTHPFTAEFDWDOR-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15FN2O2/c14-6-9(7-15)8-18-11-2-1-10-3-4-16-13(17)12(10)5-11/h1-2,5-6H,3-4,7-8,15H2,(H,16,17)/b9-6+.
What are the key properties of 7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one?
7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 250.27 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 142613307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).