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

C18H25ClFN3O3 — CID 155724461

IUPAC2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride
SMILESCCCNC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O.Cl
InChIInChI=1S/C18H24FN3O3.ClH/c1-2-6-21-17(23)11-22-7-5-14-8-15(3-4-16(14)18(22)24)25-12-13(9-19)10-20;/h3-4,8-9H,2,5-7,10-12,20H2,1H3,(H,21,23);1H/b13-9+;
InChIKeyDEFWXWOMEIBFTH-KJEVSKRMSA-N
MW385.87 g/mol
LogP1.82
Rot. Bonds8

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

2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride (PubChem CID 155724461) has the molecular formula C18H25ClFN3O3 and a molecular weight of 385.87 g/mol. Its IUPAC name is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride
PubChem CID155724461
Molecular FormulaC18H25ClFN3O3
Molecular Weight385.87 g/mol
Exact Mass385.16
IUPAC Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride
SMILESCCCNC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O.Cl
InChIInChI=1S/C18H24FN3O3.ClH/c1-2-6-21-17(23)11-22-7-5-14-8-15(3-4-16(14)18(22)24)25-12-13(9-19)10-20;/h3-4,8-9H,2,5-7,10-12,20H2,1H3,(H,21,23);1H/b13-9+;
InChIKeyDEFWXWOMEIBFTH-KJEVSKRMSA-N
XLogP1.82
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride?
The IUPAC name of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride (CID 155724461) is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride.
What is the SMILES notation for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride?
The canonical SMILES for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride is CCCNC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O.Cl.
What is the InChIKey of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride?
The InChIKey is DEFWXWOMEIBFTH-KJEVSKRMSA-N. The full InChI is InChI=1S/C18H24FN3O3.ClH/c1-2-6-21-17(23)11-22-7-5-14-8-15(3-4-16(14)18(22)24)25-12-13(9-19)10-20;/h3-4,8-9H,2,5-7,10-12,20H2,1H3,(H,21,23);1H/b13-9+;.
What are the key properties of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride?
2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride has a molecular weight of 385.87 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride is sourced from PubChem (CID 155724461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).