6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one

C19H18F2N2O2 — CID 142613419

IUPAC6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one
SMILESNC/C(=C\F)COc1ccc2c(c1)CCN(c1ccccc1F)C2=O
InChIInChI=1S/C19H18F2N2O2/c20-10-13(11-22)12-25-15-5-6-16-14(9-15)7-8-23(19(16)24)18-4-2-1-3-17(18)21/h1-6,9-10H,7-8,11-12,22H2/b13-10+
InChIKeySPDKYZBCZXSAQI-JLHYYAGUSA-N
MW344.36 g/mol
LogP3.22
Rot. Bonds5

About 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one

6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 142613419) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID142613419
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one
SMILESNC/C(=C\F)COc1ccc2c(c1)CCN(c1ccccc1F)C2=O
InChIInChI=1S/C19H18F2N2O2/c20-10-13(11-22)12-25-15-5-6-16-14(9-15)7-8-23(19(16)24)18-4-2-1-3-17(18)21/h1-6,9-10H,7-8,11-12,22H2/b13-10+
InChIKeySPDKYZBCZXSAQI-JLHYYAGUSA-N
XLogP3.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzonitrile;hydrochloride
CID 142613371
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 159076818
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
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride
CID 142613400
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
2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride
CID 155724461
7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 142613389
6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
CID 167689752

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one (CID 142613419) is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one is NC/C(=C\F)COc1ccc2c(c1)CCN(c1ccccc1F)C2=O.
What is the InChIKey of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is SPDKYZBCZXSAQI-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c20-10-13(11-22)12-25-15-5-6-16-14(9-15)7-8-23(19(16)24)18-4-2-1-3-17(18)21/h1-6,9-10H,7-8,11-12,22H2/b13-10+.
What are the key properties of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one?
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 344.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 142613419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).