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

C16H20FN3O3 — CID 155319078

IUPAC2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O
InChIInChI=1S/C16H20FN3O3/c1-19-15(21)9-20-5-4-12-6-13(2-3-14(12)16(20)22)23-10-11(7-17)8-18/h2-3,6-7H,4-5,8-10,18H2,1H3,(H,19,21)/b11-7+
InChIKeyDQYQJISAKKXFIL-YRNVUSSQSA-N
MW321.35 g/mol
LogP0.62
Rot. Bonds6

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

2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-methylacetamide (PubChem CID 155319078) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-methylacetamide
PubChem CID155319078
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O
InChIInChI=1S/C16H20FN3O3/c1-19-15(21)9-20-5-4-12-6-13(2-3-14(12)16(20)22)23-10-11(7-17)8-18/h2-3,6-7H,4-5,8-10,18H2,1H3,(H,19,21)/b11-7+
InChIKeyDQYQJISAKKXFIL-YRNVUSSQSA-N
XLogP0.62
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 50.62
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-methylacetamide?
The IUPAC name of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-methylacetamide (CID 155319078) is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-methylacetamide is CNC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O.
What is the InChIKey of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-methylacetamide?
The InChIKey is DQYQJISAKKXFIL-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-19-15(21)9-20-5-4-12-6-13(2-3-14(12)16(20)22)23-10-11(7-17)8-18/h2-3,6-7H,4-5,8-10,18H2,1H3,(H,19,21)/b11-7+.
What are the key properties of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-methylacetamide?
2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-methylacetamide has a molecular weight of 321.35 g/mol, XLogP of 0.62, 6 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-methylacetamide is sourced from PubChem (CID 155319078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).