6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one

C21H19FN4O2 — CID 135868932

IUPAC6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2cccc(F)c2)[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H19FN4O2/c22-17-7-3-6-15(12-17)20-23-21(28)18(24-25-20)8-9-19(27)26-11-10-14-4-1-2-5-16(14)13-26/h1-7,12H,8-11,13H2,(H,23,25,28)
InChIKeyYXMZMEVUPHWVAO-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.49
Rot. Bonds4

About 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one

6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one (PubChem CID 135868932) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one
PubChem CID135868932
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2cccc(F)c2)[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H19FN4O2/c22-17-7-3-6-15(12-17)20-23-21(28)18(24-25-20)8-9-19(27)26-11-10-14-4-1-2-5-16(14)13-26/h1-7,12H,8-11,13H2,(H,23,25,28)
InChIKeyYXMZMEVUPHWVAO-UHFFFAOYSA-N
XLogP2.49
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859485
3-(3-Fluorophenyl)-6-[3-oxo-3-(piperidin-1-YL)propyl]-2,5-dihydro-1,2,4-triazin-5-one
CID 135859637
3-(3-Fluorophenyl)-6-[3-(4-methylpiperidin-1-YL)-3-oxopropyl]-2,5-dihydro-1,2,4-triazin-5-one
CID 135868930
3-(3-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135868951
6-(3-oxo-3-piperidin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
CID 135872208
6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
CID 135872209
N-cyclohexyl-3-[3-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872238
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-fluorophenyl)-4H-1,2,4-triazin-5-one
CID 135872248
3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135872377
N-cyclopentyl-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872446
6-(3-oxo-3-piperidinopropyl)-3-phenyl-1,2,4-triazin-5(2H)-one
CID 135868782
6-[3-(4-Methylpiperidin-1-YL)-3-oxopropyl]-3-phenyl-2,5-dihydro-1,2,4-triazin-5-one
CID 135868784

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one (CID 135868932) is 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one is O=C(CCc1nnc(-c2cccc(F)c2)[nH]c1=O)N1CCc2ccccc2C1.
What is the InChIKey of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is YXMZMEVUPHWVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-17-7-3-6-15(12-17)20-23-21(28)18(24-25-20)8-9-19(27)26-11-10-14-4-1-2-5-16(14)13-26/h1-7,12H,8-11,13H2,(H,23,25,28).
What are the key properties of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one?
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 378.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135868932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).