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

C16H21FN2O2 — CID 138670467

IUPAC6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)N1CCc2cc(OC/C(=C/F)CN)ccc2C1=O
InChIInChI=1S/C16H21FN2O2/c1-11(2)19-6-5-13-7-14(3-4-15(13)16(19)20)21-10-12(8-17)9-18/h3-4,7-8,11H,5-6,9-10,18H2,1-2H3/b12-8+
InChIKeyTXYVIAYWZBVXRP-XYOKQWHBSA-N
MW292.35 g/mol
LogP2.28
Rot. Bonds5

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

6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 138670467) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID138670467
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)N1CCc2cc(OC/C(=C/F)CN)ccc2C1=O
InChIInChI=1S/C16H21FN2O2/c1-11(2)19-6-5-13-7-14(3-4-15(13)16(19)20)21-10-12(8-17)9-18/h3-4,7-8,11H,5-6,9-10,18H2,1-2H3/b12-8+
InChIKeyTXYVIAYWZBVXRP-XYOKQWHBSA-N
XLogP2.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one (CID 138670467) is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one is CC(C)N1CCc2cc(OC/C(=C/F)CN)ccc2C1=O.
What is the InChIKey of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is TXYVIAYWZBVXRP-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-11(2)19-6-5-13-7-14(3-4-15(13)16(19)20)21-10-12(8-17)9-18/h3-4,7-8,11H,5-6,9-10,18H2,1-2H3/b12-8+.
What are the key properties of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one?
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 292.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 138670467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).