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

C19H24FN3O3 — CID 155337254

IUPAC2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-cyclobutylacetamide
SMILESNC/C(=C\F)COc1ccc2c(c1)CCN(CC(=O)NC1CCC1)C2=O
InChIInChI=1S/C19H24FN3O3/c20-9-13(10-21)12-26-16-4-5-17-14(8-16)6-7-23(19(17)25)11-18(24)22-15-2-1-3-15/h4-5,8-9,15H,1-3,6-7,10-12,21H2,(H,22,24)/b13-9+
InChIKeyGFIJVPYUVMFMGZ-UKTHLTGXSA-N
MW361.42 g/mol
LogP1.54
Rot. Bonds7

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

2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-cyclobutylacetamide (PubChem CID 155337254) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-cyclobutylacetamide.

Molecular Properties

Compound Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-cyclobutylacetamide
PubChem CID155337254
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-cyclobutylacetamide
SMILESNC/C(=C\F)COc1ccc2c(c1)CCN(CC(=O)NC1CCC1)C2=O
InChIInChI=1S/C19H24FN3O3/c20-9-13(10-21)12-26-16-4-5-17-14(8-16)6-7-23(19(17)25)11-18(24)22-15-2-1-3-15/h4-5,8-9,15H,1-3,6-7,10-12,21H2,(H,22,24)/b13-9+
InChIKeyGFIJVPYUVMFMGZ-UKTHLTGXSA-N
XLogP1.54
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.54
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-cyclobutylacetamide?
The IUPAC name of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-cyclobutylacetamide (CID 155337254) is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-cyclobutylacetamide.
What is the SMILES notation for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-cyclobutylacetamide?
The canonical SMILES for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-cyclobutylacetamide is NC/C(=C\F)COc1ccc2c(c1)CCN(CC(=O)NC1CCC1)C2=O.
What is the InChIKey of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-cyclobutylacetamide?
The InChIKey is GFIJVPYUVMFMGZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H24FN3O3/c20-9-13(10-21)12-26-16-4-5-17-14(8-16)6-7-23(19(17)25)11-18(24)22-15-2-1-3-15/h4-5,8-9,15H,1-3,6-7,10-12,21H2,(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-cyclobutylacetamide?
2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-cyclobutylacetamide has a molecular weight of 361.42 g/mol, XLogP of 1.54, 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-cyclobutylacetamide is sourced from PubChem (CID 155337254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).