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

C18H24FN3O3 — CID 155319084

IUPAC2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O
InChIInChI=1S/C18H24FN3O3/c1-12(2)21-17(23)10-22-6-5-14-7-15(3-4-16(14)18(22)24)25-11-13(8-19)9-20/h3-4,7-8,12H,5-6,9-11,20H2,1-2H3,(H,21,23)/b13-8+
InChIKeyGCYBLBMZFKWFTI-MDWZMJQESA-N
MW349.41 g/mol
LogP1.40
Rot. Bonds7

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

2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propan-2-ylacetamide (PubChem CID 155319084) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propan-2-ylacetamide
PubChem CID155319084
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O
InChIInChI=1S/C18H24FN3O3/c1-12(2)21-17(23)10-22-6-5-14-7-15(3-4-16(14)18(22)24)25-11-13(8-19)9-20/h3-4,7-8,12H,5-6,9-11,20H2,1-2H3,(H,21,23)/b13-8+
InChIKeyGCYBLBMZFKWFTI-MDWZMJQESA-N
XLogP1.40
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-propan-2-ylacetamide?
The IUPAC name of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propan-2-ylacetamide (CID 155319084) is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propan-2-ylacetamide is CC(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-propan-2-ylacetamide?
The InChIKey is GCYBLBMZFKWFTI-MDWZMJQESA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-12(2)21-17(23)10-22-6-5-14-7-15(3-4-16(14)18(22)24)25-11-13(8-19)9-20/h3-4,7-8,12H,5-6,9-11,20H2,1-2H3,(H,21,23)/b13-8+.
What are the key properties of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propan-2-ylacetamide?
2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propan-2-ylacetamide has a molecular weight of 349.41 g/mol, XLogP of 1.40, 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-propan-2-ylacetamide is sourced from PubChem (CID 155319084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).