2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione

C18H12Cl2N4O4 — CID 162758002

IUPAC2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C1NCCc2ccc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)cc21
InChIInChI=1S/C18H12Cl2N4O4/c19-13-5-10(24-18(27)23-15(25)8-22-24)6-14(20)16(13)28-11-2-1-9-3-4-21-17(26)12(9)7-11/h1-2,5-8H,3-4H2,(H,21,26)(H,23,25,27)
InChIKeyCDCJUGUWDQPYDM-UHFFFAOYSA-N
MW419.22 g/mol
LogP2.31
Rot. Bonds3

About 2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 162758002) has the molecular formula C18H12Cl2N4O4 and a molecular weight of 419.22 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID162758002
Molecular FormulaC18H12Cl2N4O4
Molecular Weight419.22 g/mol
Exact Mass418.02
IUPAC Name2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C1NCCc2ccc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)cc21
InChIInChI=1S/C18H12Cl2N4O4/c19-13-5-10(24-18(27)23-15(25)8-22-24)6-14(20)16(13)28-11-2-1-9-3-4-21-17(26)12(9)7-11/h1-2,5-8H,3-4H2,(H,21,26)(H,23,25,27)
InChIKeyCDCJUGUWDQPYDM-UHFFFAOYSA-N
XLogP2.31
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 52.31
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-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 162758002) is 2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione is O=C1NCCc2ccc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)cc21.
What is the InChIKey of 2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is CDCJUGUWDQPYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O4/c19-13-5-10(24-18(27)23-15(25)8-22-24)6-14(20)16(13)28-11-2-1-9-3-4-21-17(26)12(9)7-11/h1-2,5-8H,3-4H2,(H,21,26)(H,23,25,27).
What are the key properties of 2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 419.22 g/mol, XLogP of 2.31, 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-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 162758002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).