(6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C19H14Br2N4O3S — CID 98159333

About (6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 98159333) has the molecular formula C19H14Br2N4O3S and a molecular weight of 538.22 g/mol. Its IUPAC name is (6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 98159333
• Molecular Formula: C19H14Br2N4O3S
• Molecular Weight: 538.22 g/mol
• Exact Mass: 535.92
• IUPAC Name: (6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Br)OCO3)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C19H14Br2N4O3S/c1-2-29-19-23-18-16(24-25-19)11-5-9(20)3-4-13(11)22-17(28-18)10-6-14-15(7-12(10)21)27-8-26-14/h3-7,17,22H,2,8H2,1H3/t17-/m1/s1
• InChIKey: ZWWKPGMAUORNAO-QGZVFWFLSA-N
• XLogP: 5.41
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.22
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 98159333) is (6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Br)OCO3)Nc1ccc(Br)cc1-2.

What is the InChIKey of (6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is ZWWKPGMAUORNAO-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H14Br2N4O3S/c1-2-29-19-23-18-16(24-25-19)11-5-9(20)3-4-13(11)22-17(28-18)10-6-14-15(7-12(10)21)27-8-26-14/h3-7,17,22H,2,8H2,1H3/t17-/m1/s1.

What are the key properties of (6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 538.22 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 98159333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).