1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C21H17BrN4O4S — CID 6403614

About 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6403614) has the molecular formula C21H17BrN4O4S and a molecular weight of 501.36 g/mol. Its IUPAC name is 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• PubChem CID: 6403614
• Molecular Formula: C21H17BrN4O4S
• Molecular Weight: 501.36 g/mol
• Exact Mass: 500.02
• IUPAC Name: 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• SMILES: CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cc2c(cc1Br)OCO2
• InChI: InChI=1S/C21H17BrN4O4S/c1-3-17(27)26-14-7-5-4-6-11(14)18-19(23-21(31-2)25-24-18)30-20(26)12-8-15-16(9-13(12)22)29-10-28-15/h4-9,20H,3,10H2,1-2H3/t20-/m1/s1
• InChIKey: ZQBANRZRBUOQRR-HXUWFJFHSA-N
• XLogP: 4.59
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.36
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The IUPAC name of 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6403614) is 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

What is the SMILES notation for 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The canonical SMILES for 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cc2c(cc1Br)OCO2.

What is the InChIKey of 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The InChIKey is ZQBANRZRBUOQRR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17BrN4O4S/c1-3-17(27)26-14-7-5-4-6-11(14)18-19(23-21(31-2)25-24-18)30-20(26)12-8-15-16(9-13(12)22)29-10-28-15/h4-9,20H,3,10H2,1-2H3/t20-/m1/s1.

What are the key properties of 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 501.36 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6403614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).