1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C27H29BrN4O4S — CID 6414650

About 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6414650) has the molecular formula C27H29BrN4O4S and a molecular weight of 585.52 g/mol. Its IUPAC name is 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 6414650
• Molecular Formula: C27H29BrN4O4S
• Molecular Weight: 585.52 g/mol
• Exact Mass: 584.11
• IUPAC Name: 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: C=CCOc1c(Br)cc(C2Oc3nc(SCCCC)nnc3-c3ccccc3N2C(C)=O)cc1OCC
• InChI: InChI=1S/C27H29BrN4O4S/c1-5-8-14-37-27-29-25-23(30-31-27)19-11-9-10-12-21(19)32(17(4)33)26(36-25)18-15-20(28)24(35-13-6-2)22(16-18)34-7-3/h6,9-12,15-16,26H,2,5,7-8,13-14H2,1,3-4H3
• InChIKey: HTSDKVRXUFGLLD-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.52
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6414650) is 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

What is the SMILES notation for 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The canonical SMILES for 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is C=CCOc1c(Br)cc(C2Oc3nc(SCCCC)nnc3-c3ccccc3N2C(C)=O)cc1OCC.

What is the InChIKey of 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The InChIKey is HTSDKVRXUFGLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O4S/c1-5-8-14-37-27-29-25-23(30-31-27)19-11-9-10-12-21(19)32(17(4)33)26(36-25)18-15-20(28)24(35-13-6-2)22(16-18)34-7-3/h6,9-12,15-16,26H,2,5,7-8,13-14H2,1,3-4H3.

What are the key properties of 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 585.52 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6414650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).