4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol

C18H14BrClN4O3S — CID 6408543

About 4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol

4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol (PubChem CID 6408543) has the molecular formula C18H14BrClN4O3S and a molecular weight of 481.76 g/mol. Its IUPAC name is 4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol.

Molecular Properties

• Compound Name: 4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol
• PubChem CID: 6408543
• Molecular Formula: C18H14BrClN4O3S
• Molecular Weight: 481.76 g/mol
• Exact Mass: 479.97
• IUPAC Name: 4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol
• SMILES: COc1cc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc(Cl)c1O
• InChI: InChI=1S/C18H14BrClN4O3S/c1-26-13-6-8(5-11(20)15(13)25)16-21-12-4-3-9(19)7-10(12)14-17(27-16)22-18(28-2)24-23-14/h3-7,16,21,25H,1-2H3/t16-/m0/s1
• InChIKey: CNHWYEACSVRIHH-INIZCTEOSA-N
• XLogP: 4.89
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.76
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol?

The IUPAC name of 4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol (CID 6408543) is 4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol.

What is the SMILES notation for 4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol?

The canonical SMILES for 4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol is COc1cc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc(Cl)c1O.

What is the InChIKey of 4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol?

The InChIKey is CNHWYEACSVRIHH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14BrClN4O3S/c1-26-13-6-8(5-11(20)15(13)25)16-21-12-4-3-9(19)7-10(12)14-17(27-16)22-18(28-2)24-23-14/h3-7,16,21,25H,1-2H3/t16-/m0/s1.

What are the key properties of 4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol?

4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol has a molecular weight of 481.76 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol is sourced from PubChem (CID 6408543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).