1-[6-(3-bromo-5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C23H20BrClN4O3S — CID 6411884

About 1-[6-(3-bromo-5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[6-(3-bromo-5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6411884) has the molecular formula C23H20BrClN4O3S and a molecular weight of 547.86 g/mol. Its IUPAC name is 1-[6-(3-bromo-5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-(3-bromo-5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• PubChem CID: 6411884
• Molecular Formula: C23H20BrClN4O3S
• Molecular Weight: 547.86 g/mol
• Exact Mass: 546.01
• IUPAC Name: 1-[6-(3-bromo-5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• SMILES: C=CCSc1nnc2c(n1)OC(c1cc(Cl)cc(Br)c1OC)N(C(=O)CC)c1ccccc1-2
• InChI: InChI=1S/C23H20BrClN4O3S/c1-4-10-33-23-26-21-19(27-28-23)14-8-6-7-9-17(14)29(18(30)5-2)22(32-21)15-11-13(25)12-16(24)20(15)31-3/h4,6-9,11-12,22H,1,5,10H2,2-3H3
• InChIKey: WOYRRKMZULGTOW-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 77.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.86
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[6-(3-bromo-5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6411884) is 1-[6-(3-bromo-5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

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

The canonical SMILES for 1-[6-(3-bromo-5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is C=CCSc1nnc2c(n1)OC(c1cc(Cl)cc(Br)c1OC)N(C(=O)CC)c1ccccc1-2.

What is the InChIKey of 1-[6-(3-bromo-5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The InChIKey is WOYRRKMZULGTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN4O3S/c1-4-10-33-23-26-21-19(27-28-23)14-8-6-7-9-17(14)29(18(30)5-2)22(32-21)15-11-13(25)12-16(24)20(15)31-3/h4,6-9,11-12,22H,1,5,10H2,2-3H3.

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

1-[6-(3-bromo-5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 547.86 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-bromo-5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6411884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).