1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C20H17ClN4O2S — CID 92869316

IUPAC1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)O[C@@H](c1ccc(C)cc1)N(C(C)=O)c1ccc(Cl)cc1-2
InChIInChI=1S/C20H17ClN4O2S/c1-11-4-6-13(7-5-11)19-25(12(2)26)16-9-8-14(21)10-15(16)17-18(27-19)22-20(28-3)24-23-17/h4-10,19H,1-3H3/t19-/m0/s1
InChIKeyFYJTUCBVKKQMLL-IBGZPJMESA-N
MW412.90 g/mol
LogP4.67
Rot. Bonds2

About 1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92869316) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92869316
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)O[C@@H](c1ccc(C)cc1)N(C(C)=O)c1ccc(Cl)cc1-2
InChIInChI=1S/C20H17ClN4O2S/c1-11-4-6-13(7-5-11)19-25(12(2)26)16-9-8-14(21)10-15(16)17-18(27-19)22-20(28-3)24-23-17/h4-10,19H,1-3H3/t19-/m0/s1
InChIKeyFYJTUCBVKKQMLL-IBGZPJMESA-N
XLogP4.67
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Related Compounds

1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869306
1-[(6R)-10-chloro-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6402348
1-[(6R)-6-(1,3-benzodioxol-5-yl)-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6403598
1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6402366
1-[3-ethylsulfanyl-10-fluoro-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322893
1-[6-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46336641
1-[(6R)-6-(4-bromophenyl)-10-fluoro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869132
1-[(6S)-6-(3-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407991
4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
CID 46322965
4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
CID 46322978
1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46323003
1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322725

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92869316) is 1-[(6S)-10-chloro-6-(4-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)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CSc1nnc2c(n1)O[C@@H](c1ccc(C)cc1)N(C(C)=O)c1ccc(Cl)cc1-2.
What is the InChIKey of 1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is FYJTUCBVKKQMLL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-11-4-6-13(7-5-11)19-25(12(2)26)16-9-8-14(21)10-15(16)17-18(27-19)22-20(28-3)24-23-17/h4-10,19H,1-3H3/t19-/m0/s1.
What are the key properties of 1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 412.90 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92869316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).