2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione

C19H14Cl2N4O4 — CID 170047208

IUPAC2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc2c1C(=O)NCC2
InChIInChI=1S/C19H14Cl2N4O4/c1-9-4-12(5-10-2-3-22-18(27)16(9)10)29-17-13(20)6-11(7-14(17)21)25-19(28)24-15(26)8-23-25/h4-8H,2-3H2,1H3,(H,22,27)(H,24,26,28)
InChIKeyOCOGKKDIJCKYRX-UHFFFAOYSA-N
MW433.25 g/mol
LogP2.61
Rot. Bonds3

About 2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 170047208) has the molecular formula C19H14Cl2N4O4 and a molecular weight of 433.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID170047208
Molecular FormulaC19H14Cl2N4O4
Molecular Weight433.25 g/mol
Exact Mass432.04
IUPAC Name2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc2c1C(=O)NCC2
InChIInChI=1S/C19H14Cl2N4O4/c1-9-4-12(5-10-2-3-22-18(27)16(9)10)29-17-13(20)6-11(7-14(17)21)25-19(28)24-15(26)8-23-25/h4-8H,2-3H2,1H3,(H,22,27)(H,24,26,28)
InChIKeyOCOGKKDIJCKYRX-UHFFFAOYSA-N
XLogP2.61
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 170047208) is 2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione is Cc1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc2c1C(=O)NCC2.
What is the InChIKey of 2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is OCOGKKDIJCKYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O4/c1-9-4-12(5-10-2-3-22-18(27)16(9)10)29-17-13(20)6-11(7-14(17)21)25-19(28)24-15(26)8-23-25/h4-8H,2-3H2,1H3,(H,22,27)(H,24,26,28).
What are the key properties of 2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 433.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(8-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 170047208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).