1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C27H32N4O4S — CID 6406608

About 1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6406608) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 6406608
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: 1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCCCCCSc1nnc2c(n1)O[C@@H](c1cccc(OCC)c1OC)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C27H32N4O4S/c1-5-7-8-11-17-36-27-28-25-23(29-30-27)19-13-9-10-15-21(19)31(18(3)32)26(35-25)20-14-12-16-22(34-6-2)24(20)33-4/h9-10,12-16,26H,5-8,11,17H2,1-4H3/t26-/m0/s1
• InChIKey: IMAAWHYBGRBEBM-SANMLTNESA-N
• XLogP: 6.06
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6406608) is 1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

What is the SMILES notation for 1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The canonical SMILES for 1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCCCSc1nnc2c(n1)O[C@@H](c1cccc(OCC)c1OC)N(C(C)=O)c1ccccc1-2.

What is the InChIKey of 1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The InChIKey is IMAAWHYBGRBEBM-SANMLTNESA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-5-7-8-11-17-36-27-28-25-23(29-30-27)19-13-9-10-15-21(19)31(18(3)32)26(35-25)20-14-12-16-22(34-6-2)24(20)33-4/h9-10,12-16,26H,5-8,11,17H2,1-4H3/t26-/m0/s1.

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

1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 508.64 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6406608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).