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

C24H19ClN4O2S — CID 6406510

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

4-chloro-3-[(6R)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (PubChem CID 6406510) has the molecular formula C24H19ClN4O2S and a molecular weight of 462.96 g/mol. Its IUPAC name is 4-chloro-3-[(6R)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-chloro-3-[(6R)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
• PubChem CID: 6406510
• Molecular Formula: C24H19ClN4O2S
• Molecular Weight: 462.96 g/mol
• Exact Mass: 462.09
• IUPAC Name: 4-chloro-3-[(6R)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
• SMILES: Cc1ccc(CSc2nnc3c(n2)O[C@H](c2cc(O)ccc2Cl)Nc2ccccc2-3)cc1
• InChI: InChI=1S/C24H19ClN4O2S/c1-14-6-8-15(9-7-14)13-32-24-27-23-21(28-29-24)17-4-2-3-5-20(17)26-22(31-23)18-12-16(30)10-11-19(18)25/h2-12,22,26,30H,13H2,1H3/t22-/m1/s1
• InChIKey: VCCDDOHHNWDNQK-JOCHJYFZSA-N
• XLogP: 6.00
• TPSA: 80.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.96
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-3-[(6R)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (CID 6406510) is 4-chloro-3-[(6R)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

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

The canonical SMILES for 4-chloro-3-[(6R)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is Cc1ccc(CSc2nnc3c(n2)O[C@H](c2cc(O)ccc2Cl)Nc2ccccc2-3)cc1.

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

The InChIKey is VCCDDOHHNWDNQK-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H19ClN4O2S/c1-14-6-8-15(9-7-14)13-32-24-27-23-21(28-29-24)17-4-2-3-5-20(17)26-22(31-23)18-12-16(30)10-11-19(18)25/h2-12,22,26,30H,13H2,1H3/t22-/m1/s1.

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

4-chloro-3-[(6R)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol has a molecular weight of 462.96 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[(6R)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is sourced from PubChem (CID 6406510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).