6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one

C24H19Cl2N5O2 — CID 175712118

About 6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one

6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 175712118) has the molecular formula C24H19Cl2N5O2 and a molecular weight of 480.36 g/mol. Its IUPAC name is 6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
• PubChem CID: 175712118
• Molecular Formula: C24H19Cl2N5O2
• Molecular Weight: 480.36 g/mol
• Exact Mass: 479.09
• IUPAC Name: 6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
• SMILES: O=C1c2ccc(Oc3c(Cl)cc(N4C=NC=CN4)cc3Cl)cc2CCN1Cc1ccccn1
• InChI: InChI=1S/C24H19Cl2N5O2/c25-21-12-18(31-15-27-8-9-29-31)13-22(26)23(21)33-19-4-5-20-16(11-19)6-10-30(24(20)32)14-17-3-1-2-7-28-17/h1-5,7-9,11-13,15,29H,6,10,14H2
• InChIKey: CCWLCJLWOAFLCM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 70.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.36
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one (CID 175712118) is 6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(Oc3c(Cl)cc(N4C=NC=CN4)cc3Cl)cc2CCN1Cc1ccccn1.

What is the InChIKey of 6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?

The InChIKey is CCWLCJLWOAFLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N5O2/c25-21-12-18(31-15-27-8-9-29-31)13-22(26)23(21)33-19-4-5-20-16(11-19)6-10-30(24(20)32)14-17-3-1-2-7-28-17/h1-5,7-9,11-13,15,29H,6,10,14H2.

What are the key properties of 6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?

6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 480.36 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,6-dichloro-4-(1H-1,2,4-triazin-2-yl)phenoxy]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175712118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).