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

C18H24FN3O4 — CID 155319097

IUPAC2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O
InChIInChI=1S/C18H24FN3O4/c1-25-7-5-21-17(23)11-22-6-4-14-8-15(2-3-16(14)18(22)24)26-12-13(9-19)10-20/h2-3,8-9H,4-7,10-12,20H2,1H3,(H,21,23)/b13-9+
InChIKeyUVZUWPBAGMGGHV-UKTHLTGXSA-N
MW365.41 g/mol
LogP0.64
Rot. Bonds9

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

2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 155319097) has the molecular formula C18H24FN3O4 and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID155319097
Molecular FormulaC18H24FN3O4
Molecular Weight365.41 g/mol
Exact Mass365.18
IUPAC Name2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCc2cc(OC/C(=C/F)CN)ccc2C1=O
InChIInChI=1S/C18H24FN3O4/c1-25-7-5-21-17(23)11-22-6-4-14-8-15(2-3-16(14)18(22)24)26-12-13(9-19)10-20/h2-3,8-9H,4-7,10-12,20H2,1H3,(H,21,23)/b13-9+
InChIKeyUVZUWPBAGMGGHV-UKTHLTGXSA-N
XLogP0.64
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide (CID 155319097) is 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=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-(2-methoxyethyl)acetamide?
The InChIKey is UVZUWPBAGMGGHV-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H24FN3O4/c1-25-7-5-21-17(23)11-22-6-4-14-8-15(2-3-16(14)18(22)24)26-12-13(9-19)10-20/h2-3,8-9H,4-7,10-12,20H2,1H3,(H,21,23)/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-(2-methoxyethyl)acetamide?
2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 365.41 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-methoxyethyl)acetamide is sourced from PubChem (CID 155319097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).