ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride

C17H22ClFN2O4 — CID 142613400

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

ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride (PubChem CID 142613400) has the molecular formula C17H22ClFN2O4 and a molecular weight of 372.82 g/mol. Its IUPAC name is ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride
• PubChem CID: 142613400
• Molecular Formula: C17H22ClFN2O4
• Molecular Weight: 372.82 g/mol
• Exact Mass: 372.13
• IUPAC Name: ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride
• SMILES: CCOC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O.Cl
• InChI: InChI=1S/C17H21FN2O4.ClH/c1-2-23-16(21)10-20-6-5-13-7-14(3-4-15(13)17(20)22)24-11-12(8-18)9-19;/h3-4,7-8H,2,5-6,9-11,19H2,1H3;1H/b12-8+
• InChIKey: YXTHPJGEFSCRKD-MXZHIVQLSA-N
• XLogP: 1.86
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.82
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride?

The IUPAC name of ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride (CID 142613400) is ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride.

What is the SMILES notation for ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride?

The canonical SMILES for ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride is CCOC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O.Cl.

What is the InChIKey of ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride?

The InChIKey is YXTHPJGEFSCRKD-MXZHIVQLSA-N. The full InChI is InChI=1S/C17H21FN2O4.ClH/c1-2-23-16(21)10-20-6-5-13-7-14(3-4-15(13)17(20)22)24-11-12(8-18)9-19;/h3-4,7-8H,2,5-6,9-11,19H2,1H3;1H/b12-8+;.

What are the key properties of ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride?

ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride has a molecular weight of 372.82 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride is sourced from PubChem (CID 142613400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).