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

C19H22F3N3O3 — CID 155319072

IUPAC2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(3,3-difluorocyclobutyl)acetamide
SMILESNC/C(=C\F)COc1ccc2c(c1)CCN(CC(=O)NC1CC(F)(F)C1)C2=O
InChIInChI=1S/C19H22F3N3O3/c20-8-12(9-23)11-28-15-1-2-16-13(5-15)3-4-25(18(16)27)10-17(26)24-14-6-19(21,22)7-14/h1-2,5,8,14H,3-4,6-7,9-11,23H2,(H,24,26)/b12-8+
InChIKeyZQVCHJQWSUQASH-XYOKQWHBSA-N
MW397.40 g/mol
LogP1.79
Rot. Bonds7

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

2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(3,3-difluorocyclobutyl)acetamide (PubChem CID 155319072) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

Compound Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(3,3-difluorocyclobutyl)acetamide
PubChem CID155319072
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(3,3-difluorocyclobutyl)acetamide
SMILESNC/C(=C\F)COc1ccc2c(c1)CCN(CC(=O)NC1CC(F)(F)C1)C2=O
InChIInChI=1S/C19H22F3N3O3/c20-8-12(9-23)11-28-15-1-2-16-13(5-15)3-4-25(18(16)27)10-17(26)24-14-6-19(21,22)7-14/h1-2,5,8,14H,3-4,6-7,9-11,23H2,(H,24,26)/b12-8+
InChIKeyZQVCHJQWSUQASH-XYOKQWHBSA-N
XLogP1.79
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.79
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-(3,3-difluorocyclobutyl)acetamide 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-(3,3-difluorocyclobutyl)acetamide?
The IUPAC name of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(3,3-difluorocyclobutyl)acetamide (CID 155319072) is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(3,3-difluorocyclobutyl)acetamide.
What is the SMILES notation for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(3,3-difluorocyclobutyl)acetamide?
The canonical SMILES for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(3,3-difluorocyclobutyl)acetamide is NC/C(=C\F)COc1ccc2c(c1)CCN(CC(=O)NC1CC(F)(F)C1)C2=O.
What is the InChIKey of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(3,3-difluorocyclobutyl)acetamide?
The InChIKey is ZQVCHJQWSUQASH-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c20-8-12(9-23)11-28-15-1-2-16-13(5-15)3-4-25(18(16)27)10-17(26)24-14-6-19(21,22)7-14/h1-2,5,8,14H,3-4,6-7,9-11,23H2,(H,24,26)/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-(3,3-difluorocyclobutyl)acetamide?
2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(3,3-difluorocyclobutyl)acetamide has a molecular weight of 397.40 g/mol, XLogP of 1.79, 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-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 155319072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).