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

C16H21FN2O3 — CID 142613421

IUPAC6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1CCc2cc(OC/C(=C\F)CN)ccc2C1=O
InChIInChI=1S/C16H21FN2O3/c1-21-7-6-19-5-4-13-8-14(2-3-15(13)16(19)20)22-11-12(9-17)10-18/h2-3,8-9H,4-7,10-11,18H2,1H3/b12-9-
InChIKeyCTQYDOADODALEO-XFXZXTDPSA-N
MW308.35 g/mol
LogP1.52
Rot. Bonds7

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

6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 142613421) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID142613421
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1CCc2cc(OC/C(=C\F)CN)ccc2C1=O
InChIInChI=1S/C16H21FN2O3/c1-21-7-6-19-5-4-13-8-14(2-3-15(13)16(19)20)22-11-12(9-17)10-18/h2-3,8-9H,4-7,10-11,18H2,1H3/b12-9-
InChIKeyCTQYDOADODALEO-XFXZXTDPSA-N
XLogP1.52
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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Fvxapsutpgihsl-uhfffaoysa-
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CID 10084845
4-methoxy-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137363359
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CID 2151914

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one (CID 142613421) is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one is COCCN1CCc2cc(OC/C(=C\F)CN)ccc2C1=O.
What is the InChIKey of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is CTQYDOADODALEO-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-21-7-6-19-5-4-13-8-14(2-3-15(13)16(19)20)22-11-12(9-17)10-18/h2-3,8-9H,4-7,10-11,18H2,1H3/b12-9-.
What are the key properties of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one?
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 308.35 g/mol, XLogP of 1.52, 7 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-(2-methoxyethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 142613421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).