[(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone

C21H17BrN4O3S — CID 6409369

About [(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone

[(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone (PubChem CID 6409369) has the molecular formula C21H17BrN4O3S and a molecular weight of 485.36 g/mol. Its IUPAC name is [(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone
• PubChem CID: 6409369
• Molecular Formula: C21H17BrN4O3S
• Molecular Weight: 485.36 g/mol
• Exact Mass: 484.02
• IUPAC Name: [(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone
• SMILES: C=CCSc1nnc2c(n1)O[C@@H](C(=O)c1ccccc1OC)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C21H17BrN4O3S/c1-3-10-30-21-24-19-17(25-26-21)14-11-12(22)8-9-15(14)23-20(29-19)18(27)13-6-4-5-7-16(13)28-2/h3-9,11,20,23H,1,10H2,2H3/t20-/m0/s1
• InChIKey: SHZZFQBLTMXPAI-FQEVSTJZSA-N
• XLogP: 4.60
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.36
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
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 [(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone?

The IUPAC name of [(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone (CID 6409369) is [(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone.

What is the SMILES notation for [(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone?

The canonical SMILES for [(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone is C=CCSc1nnc2c(n1)O[C@@H](C(=O)c1ccccc1OC)Nc1ccc(Br)cc1-2.

What is the InChIKey of [(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone?

The InChIKey is SHZZFQBLTMXPAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17BrN4O3S/c1-3-10-30-21-24-19-17(25-26-21)14-11-12(22)8-9-15(14)23-20(29-19)18(27)13-6-4-5-7-16(13)28-2/h3-9,11,20,23H,1,10H2,2H3/t20-/m0/s1.

What are the key properties of [(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone?

[(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone has a molecular weight of 485.36 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 6409369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).