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

C22H16BrClN4O2S — CID 6414763

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

10-bromo-6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6414763) has the molecular formula C22H16BrClN4O2S and a molecular weight of 515.82 g/mol. Its IUPAC name is 10-bromo-6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: 10-bromo-6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6414763
• Molecular Formula: C22H16BrClN4O2S
• Molecular Weight: 515.82 g/mol
• Exact Mass: 513.99
• IUPAC Name: 10-bromo-6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCSc1nnc2c(n1)OC(c1ccc(-c3ccc(Cl)cc3)o1)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C22H16BrClN4O2S/c1-2-31-22-26-21-19(27-28-22)15-11-13(23)5-8-16(15)25-20(30-21)18-10-9-17(29-18)12-3-6-14(24)7-4-12/h3-11,20,25H,2H2,1H3
• InChIKey: GNKCXWSJBYNKAA-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 73.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.82
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 10-bromo-6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6414763) is 10-bromo-6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

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

The canonical SMILES for 10-bromo-6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)OC(c1ccc(-c3ccc(Cl)cc3)o1)Nc1ccc(Br)cc1-2.

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

The InChIKey is GNKCXWSJBYNKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN4O2S/c1-2-31-22-26-21-19(27-28-22)15-11-13(23)5-8-16(15)25-20(30-21)18-10-9-17(29-18)12-3-6-14(24)7-4-12/h3-11,20,25H,2H2,1H3.

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

10-bromo-6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 515.82 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-bromo-6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6414763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).