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

C19H26FN3O3 — CID 155319074

IUPAC2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O
InChIInChI=1S/C19H26FN3O3/c1-19(2,3)22-17(24)11-23-7-6-14-8-15(4-5-16(14)18(23)25)26-12-13(9-20)10-21/h4-5,8-9H,6-7,10-12,21H2,1-3H3,(H,22,24)/b13-9+
InChIKeyGWBHXXJHCYHFEK-UKTHLTGXSA-N
MW363.43 g/mol
LogP1.79
Rot. Bonds6

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

2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-tert-butylacetamide (PubChem CID 155319074) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-tert-butylacetamide
PubChem CID155319074
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O
InChIInChI=1S/C19H26FN3O3/c1-19(2,3)22-17(24)11-23-7-6-14-8-15(4-5-16(14)18(23)25)26-12-13(9-20)10-21/h4-5,8-9H,6-7,10-12,21H2,1-3H3,(H,22,24)/b13-9+
InChIKeyGWBHXXJHCYHFEK-UKTHLTGXSA-N
XLogP1.79
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.79
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-tert-butylacetamide?
The IUPAC name of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-tert-butylacetamide (CID 155319074) is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-tert-butylacetamide is CC(C)(C)NC(=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-tert-butylacetamide?
The InChIKey is GWBHXXJHCYHFEK-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-19(2,3)22-17(24)11-23-7-6-14-8-15(4-5-16(14)18(23)25)26-12-13(9-20)10-21/h4-5,8-9H,6-7,10-12,21H2,1-3H3,(H,22,24)/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-tert-butylacetamide?
2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-tert-butylacetamide has a molecular weight of 363.43 g/mol, XLogP of 1.79, 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-tert-butylacetamide is sourced from PubChem (CID 155319074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).