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

C21H19FN4O2 — CID 135872248

IUPAC6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-fluorophenyl)-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2ccc(F)cc2)[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H19FN4O2/c22-17-7-5-15(6-8-17)20-23-21(28)18(24-25-20)9-10-19(27)26-12-11-14-3-1-2-4-16(14)13-26/h1-8H,9-13H2,(H,23,25,28)
InChIKeyMCLFXWOZAGYRLB-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.49
Rot. Bonds4

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

6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-fluorophenyl)-4H-1,2,4-triazin-5-one (PubChem CID 135872248) 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-(4-fluorophenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-fluorophenyl)-4H-1,2,4-triazin-5-one
PubChem CID135872248
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-fluorophenyl)-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2ccc(F)cc2)[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H19FN4O2/c22-17-7-5-15(6-8-17)20-23-21(28)18(24-25-20)9-10-19(27)26-12-11-14-3-1-2-4-16(14)13-26/h1-8H,9-13H2,(H,23,25,28)
InChIKeyMCLFXWOZAGYRLB-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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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-fluorophenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-fluorophenyl)-4H-1,2,4-triazin-5-one (CID 135872248) is 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-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-(4-fluorophenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-fluorophenyl)-4H-1,2,4-triazin-5-one is O=C(CCc1nnc(-c2ccc(F)cc2)[nH]c1=O)N1CCc2ccccc2C1.
What is the InChIKey of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-fluorophenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is MCLFXWOZAGYRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-17-7-5-15(6-8-17)20-23-21(28)18(24-25-20)9-10-19(27)26-12-11-14-3-1-2-4-16(14)13-26/h1-8H,9-13H2,(H,23,25,28).
What are the key properties of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-fluorophenyl)-4H-1,2,4-triazin-5-one?
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-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-(4-fluorophenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135872248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).