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

C17H17FN4O2 — CID 142613309

IUPAC6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one
SMILESNC/C(=C\F)COc1ccc2c(c1)CCN(c1ncccn1)C2=O
InChIInChI=1S/C17H17FN4O2/c18-9-12(10-19)11-24-14-2-3-15-13(8-14)4-7-22(16(15)23)17-20-5-1-6-21-17/h1-3,5-6,8-9H,4,7,10-11,19H2/b12-9+
InChIKeyGBEKNWSVNUJVCW-FMIVXFBMSA-N
MW328.35 g/mol
LogP1.87
Rot. Bonds5

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

6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 142613309) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID142613309
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one
SMILESNC/C(=C\F)COc1ccc2c(c1)CCN(c1ncccn1)C2=O
InChIInChI=1S/C17H17FN4O2/c18-9-12(10-19)11-24-14-2-3-15-13(8-14)4-7-22(16(15)23)17-20-5-1-6-21-17/h1-3,5-6,8-9H,4,7,10-11,19H2/b12-9+
InChIKeyGBEKNWSVNUJVCW-FMIVXFBMSA-N
XLogP1.87
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one (CID 142613309) is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one is NC/C(=C\F)COc1ccc2c(c1)CCN(c1ncccn1)C2=O.
What is the InChIKey of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is GBEKNWSVNUJVCW-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H17FN4O2/c18-9-12(10-19)11-24-14-2-3-15-13(8-14)4-7-22(16(15)23)17-20-5-1-6-21-17/h1-3,5-6,8-9H,4,7,10-11,19H2/b12-9+.
What are the key properties of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one?
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 328.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyrimidin-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 142613309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).