[3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate

C26H25BrN4O6S — CID 45037692

About [3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate

[3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate (PubChem CID 45037692) has the molecular formula C26H25BrN4O6S and a molecular weight of 601.48 g/mol. Its IUPAC name is [3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate.

Molecular Properties

• Compound Name: [3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate
• PubChem CID: 45037692
• Molecular Formula: C26H25BrN4O6S
• Molecular Weight: 601.48 g/mol
• Exact Mass: 600.07
• IUPAC Name: [3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate
• SMILES: CCC(=O)Oc1cc(C2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc(Br)c1OC(=O)CC
• InChI: InChI=1S/C26H25BrN4O6S/c1-5-19(32)31-17-11-9-8-10-15(17)22-24(28-26(38-4)30-29-22)37-25(31)14-12-16(27)23(36-21(34)7-3)18(13-14)35-20(33)6-2/h8-13,25H,5-7H2,1-4H3
• InChIKey: WGJDRWGJNRPNSL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 120.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.48
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate?

The IUPAC name of [3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate (CID 45037692) is [3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate.

What is the SMILES notation for [3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate?

The canonical SMILES for [3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate is CCC(=O)Oc1cc(C2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc(Br)c1OC(=O)CC.

What is the InChIKey of [3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate?

The InChIKey is WGJDRWGJNRPNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O6S/c1-5-19(32)31-17-11-9-8-10-15(17)22-24(28-26(38-4)30-29-22)37-25(31)14-12-16(27)23(36-21(34)7-3)18(13-14)35-20(33)6-2/h8-13,25H,5-7H2,1-4H3.

What are the key properties of [3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate?

[3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate has a molecular weight of 601.48 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate is sourced from PubChem (CID 45037692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).