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

C21H19BrN4O3S — CID 6403665

IUPAC1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(Br)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H19BrN4O3S/c1-4-30-21-23-19-18(24-25-21)14-7-5-6-8-16(14)26(12(2)27)20(29-19)13-9-10-17(28-3)15(22)11-13/h5-11,20H,4H2,1-3H3/t20-/m1/s1
InChIKeyVNDMADWAKCPECM-HXUWFJFHSA-N
MW487.38 g/mol
LogP4.87
Rot. Bonds4

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

1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6403665) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is 1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6403665
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC Name1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(Br)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H19BrN4O3S/c1-4-30-21-23-19-18(24-25-21)14-7-5-6-8-16(14)26(12(2)27)20(29-19)13-9-10-17(28-3)15(22)11-13/h5-11,20H,4H2,1-3H3/t20-/m1/s1
InChIKeyVNDMADWAKCPECM-HXUWFJFHSA-N
XLogP4.87
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-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-ethylsulfanyl-6-(4-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401948
1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322610
[4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate
CID 6401964
1-[6-(3,4-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6414263
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
1-[(6S)-6-(4-ethylphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868539
1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045634
[2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate
CID 40736640
1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322603
1-[(6S)-3-ethylsulfanyl-6-(3-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7046002
1-[6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6416006

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6403665) is 1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(Br)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is VNDMADWAKCPECM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-4-30-21-23-19-18(24-25-21)14-7-5-6-8-16(14)26(12(2)27)20(29-19)13-9-10-17(28-3)15(22)11-13/h5-11,20H,4H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 487.38 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6403665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).