1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C22H21BrN4O2S — CID 92868652

IUPAC1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccccc1Br
InChIInChI=1S/C22H21BrN4O2S/c1-13(2)12-30-22-24-20-19(25-26-22)16-9-5-7-11-18(16)27(14(3)28)21(29-20)15-8-4-6-10-17(15)23/h4-11,13,21H,12H2,1-3H3/t21-/m1/s1
InChIKeyDJOGXASQYPUYLO-OAQYLSRUSA-N
MW485.41 g/mol
LogP5.49
Rot. Bonds4

About 1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92868652) has the molecular formula C22H21BrN4O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92868652
Molecular FormulaC22H21BrN4O2S
Molecular Weight485.41 g/mol
Exact Mass484.06
IUPAC Name1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccccc1Br
InChIInChI=1S/C22H21BrN4O2S/c1-13(2)12-30-22-24-20-19(25-26-22)16-9-5-7-11-18(16)27(14(3)28)21(29-20)15-8-4-6-10-17(15)23/h4-11,13,21H,12H2,1-3H3/t21-/m1/s1
InChIKeyDJOGXASQYPUYLO-OAQYLSRUSA-N
XLogP5.49
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Related Compounds

1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868698
N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide
CID 92868673
1-[6-(4-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322633
1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868841
1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406383
1-[(6S)-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6403789
1-[(6R)-6-(2-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407960
1-[(6S)-6-(4-methoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868612
1-[(6S)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868391
1-[6-(2-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6411925
1-[3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6415429
1-[(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045632

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92868652) is 1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccccc1Br.
What is the InChIKey of 1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is DJOGXASQYPUYLO-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21BrN4O2S/c1-13(2)12-30-22-24-20-19(25-26-22)16-9-5-7-11-18(16)27(14(3)28)21(29-20)15-8-4-6-10-17(15)23/h4-11,13,21H,12H2,1-3H3/t21-/m1/s1.
What are the key properties of 1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 485.41 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92868652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).