6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one

C19H25FN2O3 — CID 149166675

IUPAC6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESNC/C(=C/F)COc1ccc2c(c1)CCN(CC1CCOCC1)C2=O
InChIInChI=1S/C19H25FN2O3/c20-10-15(11-21)13-25-17-1-2-18-16(9-17)3-6-22(19(18)23)12-14-4-7-24-8-5-14/h1-2,9-10,14H,3-8,11-13,21H2/b15-10-
InChIKeyWYGCWUKUBVDFMG-GDNBJRDFSA-N
MW348.42 g/mol
LogP2.30
Rot. Bonds6

About 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one

6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 149166675) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID149166675
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESNC/C(=C/F)COc1ccc2c(c1)CCN(CC1CCOCC1)C2=O
InChIInChI=1S/C19H25FN2O3/c20-10-15(11-21)13-25-17-1-2-18-16(9-17)3-6-22(19(18)23)12-14-4-7-24-8-5-14/h1-2,9-10,14H,3-8,11-13,21H2/b15-10-
InChIKeyWYGCWUKUBVDFMG-GDNBJRDFSA-N
XLogP2.30
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

Sar-407899
CID 15604510
3,4-dihydro-5-(4-(1-piperidinyl)butoxy)-1(2H)-isoquinolinone
CID 9948349
CX-546
CID 2890
2-((3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1,2-dihydroisoquinolin-6-yl)oxy)acetamide
CID 10271081
N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9117011
4-methoxy-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137363359
5-[(4-Fluorophenyl)methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 2151914
7-Methoxy-3,4-dihydroisoquinolin-1(2H)-one
CID 13521672
Iso-1 F-18
CID 16737780
4-[3-[4-(4-Fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide
CID 133107908
1,11b-Dihydro-[2h]benzopyrano[4,3,2-de]isoquinolin-3-one
CID 9881187
2-(1-Cyclobutylpiperidin-4-yl)-6-(1-cyclobutylpiperidin-4-yl)oxy-3,4-dihydroisoquinolin-1-one
CID 127035470

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one (CID 149166675) is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one is NC/C(=C/F)COc1ccc2c(c1)CCN(CC1CCOCC1)C2=O.
What is the InChIKey of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is WYGCWUKUBVDFMG-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H25FN2O3/c20-10-15(11-21)13-25-17-1-2-18-16(9-17)3-6-22(19(18)23)12-14-4-7-24-8-5-14/h1-2,9-10,14H,3-8,11-13,21H2/b15-10-.
What are the key properties of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 348.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 149166675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).