2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

C19H17BrN4O3S — CID 6401810

About 2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (PubChem CID 6401810) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is 2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
• PubChem CID: 6401810
• Molecular Formula: C19H17BrN4O3S
• Molecular Weight: 461.34 g/mol
• Exact Mass: 460.02
• IUPAC Name: 2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
• SMILES: CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Br)c1O
• InChI: InChI=1S/C19H17BrN4O3S/c1-3-26-14-9-10(8-12(20)16(14)25)17-21-13-7-5-4-6-11(13)15-18(27-17)22-19(28-2)24-23-15/h4-9,17,21,25H,3H2,1-2H3/t17-/m1/s1
• InChIKey: LGCBJOUXQIDDFT-QGZVFWFLSA-N
• XLogP: 4.63
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.34
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?

The IUPAC name of 2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (CID 6401810) is 2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

What is the SMILES notation for 2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?

The canonical SMILES for 2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Br)c1O.

What is the InChIKey of 2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?

The InChIKey is LGCBJOUXQIDDFT-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c1-3-26-14-9-10(8-12(20)16(14)25)17-21-13-7-5-4-6-11(13)15-18(27-17)22-19(28-2)24-23-15/h4-9,17,21,25H,3H2,1-2H3/t17-/m1/s1.

What are the key properties of 2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?

2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol has a molecular weight of 461.34 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is sourced from PubChem (CID 6401810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).