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

C26H27BrN4O4S — CID 6415547

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

1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (PubChem CID 6415547) has the molecular formula C26H27BrN4O4S and a molecular weight of 571.50 g/mol. Its IUPAC name is 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
• PubChem CID: 6415547
• Molecular Formula: C26H27BrN4O4S
• Molecular Weight: 571.50 g/mol
• Exact Mass: 570.09
• IUPAC Name: 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
• SMILES: C=CCOc1c(Br)cc(C2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CCC)cc1OCC
• InChI: InChI=1S/C26H27BrN4O4S/c1-5-10-21(32)31-19-12-9-8-11-17(19)22-24(28-26(36-4)30-29-22)35-25(31)16-14-18(27)23(34-13-6-2)20(15-16)33-7-3/h6,8-9,11-12,14-15,25H,2,5,7,10,13H2,1,3-4H3
• InChIKey: SRVNHMVAILAKIR-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.50
LogP ≤ 5	6.21
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-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

The IUPAC name of 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (CID 6415547) is 1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

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

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

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

The InChIKey is SRVNHMVAILAKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O4S/c1-5-10-21(32)31-19-12-9-8-11-17(19)22-24(28-26(36-4)30-29-22)35-25(31)16-14-18(27)23(34-13-6-2)20(15-16)33-7-3/h6,8-9,11-12,14-15,25H,2,5,7,10,13H2,1,3-4H3.

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

1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one has a molecular weight of 571.50 g/mol, XLogP of 6.21, 9 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-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is sourced from PubChem (CID 6415547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).