[4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate

C26H27BrN4O5S — CID 98159537

About [4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate

[4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate (PubChem CID 98159537) has the molecular formula C26H27BrN4O5S and a molecular weight of 587.50 g/mol. Its IUPAC name is [4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate
• PubChem CID: 98159537
• Molecular Formula: C26H27BrN4O5S
• Molecular Weight: 587.50 g/mol
• Exact Mass: 586.09
• IUPAC Name: [4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate
• SMILES: CCCC(=O)Oc1c(OC)cc(Br)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CCC
• InChI: InChI=1S/C26H27BrN4O5S/c1-5-9-20(32)31-18-12-8-7-11-16(18)22-24(28-26(37-4)30-29-22)36-25(31)17-13-15(27)14-19(34-3)23(17)35-21(33)10-6-2/h7-8,11-14,25H,5-6,9-10H2,1-4H3/t25-/m0/s1
• InChIKey: BOVCTGJFDSCQQC-VWLOTQADSA-N
• XLogP: 5.96
• TPSA: 103.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate?

The IUPAC name of [4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate (CID 98159537) is [4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate.

What is the SMILES notation for [4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate?

The canonical SMILES for [4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate is CCCC(=O)Oc1c(OC)cc(Br)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CCC.

What is the InChIKey of [4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate?

The InChIKey is BOVCTGJFDSCQQC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27BrN4O5S/c1-5-9-20(32)31-18-12-8-7-11-16(18)22-24(28-26(37-4)30-29-22)36-25(31)17-13-15(27)14-19(34-3)23(17)35-21(33)10-6-2/h7-8,11-14,25H,5-6,9-10H2,1-4H3/t25-/m0/s1.

What are the key properties of [4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate?

[4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate has a molecular weight of 587.50 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate is sourced from PubChem (CID 98159537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).