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

C17H22FN3O3 — CID 155337248

IUPAC2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O
InChIInChI=1S/C17H22FN3O3/c1-2-20-16(22)10-21-6-5-13-7-14(3-4-15(13)17(21)23)24-11-12(8-18)9-19/h3-4,7-8H,2,5-6,9-11,19H2,1H3,(H,20,22)/b12-8+
InChIKeySQRDYARGIBGJPQ-XYOKQWHBSA-N
MW335.38 g/mol
LogP1.01
Rot. Bonds7

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

2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-ethylacetamide (PubChem CID 155337248) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-ethylacetamide
PubChem CID155337248
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O
InChIInChI=1S/C17H22FN3O3/c1-2-20-16(22)10-21-6-5-13-7-14(3-4-15(13)17(21)23)24-11-12(8-18)9-19/h3-4,7-8H,2,5-6,9-11,19H2,1H3,(H,20,22)/b12-8+
InChIKeySQRDYARGIBGJPQ-XYOKQWHBSA-N
XLogP1.01
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.01
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-ethylacetamide?
The IUPAC name of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-ethylacetamide (CID 155337248) is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-ethylacetamide?
The canonical SMILES for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-ethylacetamide is CCNC(=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-ethylacetamide?
The InChIKey is SQRDYARGIBGJPQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-2-20-16(22)10-21-6-5-13-7-14(3-4-15(13)17(21)23)24-11-12(8-18)9-19/h3-4,7-8H,2,5-6,9-11,19H2,1H3,(H,20,22)/b12-8+.
What are the key properties of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-ethylacetamide?
2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-ethylacetamide has a molecular weight of 335.38 g/mol, XLogP of 1.01, 7 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-ethylacetamide is sourced from PubChem (CID 155337248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).