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

C25H25BrN4O4S — CID 6406797

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

1-[(6S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6406797) has the molecular formula C25H25BrN4O4S and a molecular weight of 557.47 g/mol. Its IUPAC name is 1-[(6S)-6-(3-bromo-4-ethoxy-5-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-[(6S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• PubChem CID: 6406797
• Molecular Formula: C25H25BrN4O4S
• Molecular Weight: 557.47 g/mol
• Exact Mass: 556.08
• IUPAC Name: 1-[(6S)-6-(3-bromo-4-ethoxy-5-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)O[C@@H](c1cc(Br)c(OCC)c(OC)c1)N(C(=O)CC)c1ccccc1-2
• InChI: InChI=1S/C25H25BrN4O4S/c1-5-12-35-25-27-23-21(28-29-25)16-10-8-9-11-18(16)30(20(31)6-2)24(34-23)15-13-17(26)22(33-7-3)19(14-15)32-4/h5,8-11,13-14,24H,1,6-7,12H2,2-4H3/t24-/m0/s1
• InChIKey: WOZCVMSXJSCZGZ-DEOSSOPVSA-N
• XLogP: 5.82
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(3-bromo-4-ethoxy-5-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-[(6S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6406797) is 1-[(6S)-6-(3-bromo-4-ethoxy-5-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-[(6S)-6-(3-bromo-4-ethoxy-5-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-[(6S)-6-(3-bromo-4-ethoxy-5-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)O[C@@H](c1cc(Br)c(OCC)c(OC)c1)N(C(=O)CC)c1ccccc1-2.

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

The InChIKey is WOZCVMSXJSCZGZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25BrN4O4S/c1-5-12-35-25-27-23-21(28-29-25)16-10-8-9-11-18(16)30(20(31)6-2)24(34-23)15-13-17(26)22(33-7-3)19(14-15)32-4/h5,8-11,13-14,24H,1,6-7,12H2,2-4H3/t24-/m0/s1.

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

1-[(6S)-6-(3-bromo-4-ethoxy-5-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 557.47 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-6-(3-bromo-4-ethoxy-5-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 6406797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).