1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C20H18N4O2S — CID 6401914

IUPAC1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)O[C@@H](c1ccccc1C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H18N4O2S/c1-12-8-4-5-9-14(12)19-24(13(2)25)16-11-7-6-10-15(16)17-18(26-19)21-20(27-3)23-22-17/h4-11,19H,1-3H3/t19-/m0/s1
InChIKeyFDRARPWVWWXZEW-IBGZPJMESA-N
MW378.46 g/mol
LogP4.01
Rot. Bonds2

About 1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6401914) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6401914
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)O[C@@H](c1ccccc1C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H18N4O2S/c1-12-8-4-5-9-14(12)19-24(13(2)25)16-11-7-6-10-15(16)17-18(26-19)21-20(27-3)23-22-17/h4-11,19H,1-3H3/t19-/m0/s1
InChIKeyFDRARPWVWWXZEW-IBGZPJMESA-N
XLogP4.01
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6401914) is 1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CSc1nnc2c(n1)O[C@@H](c1ccccc1C)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is FDRARPWVWWXZEW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12-8-4-5-9-14(12)19-24(13(2)25)16-11-7-6-10-15(16)17-18(26-19)21-20(27-3)23-22-17/h4-11,19H,1-3H3/t19-/m0/s1.
What are the key properties of 1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 378.46 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6401914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).