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

C19H14ClFN4O2S — CID 6402366

IUPAC1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)O[C@H](c1ccccc1F)N(C(C)=O)c1ccc(Cl)cc1-2
InChIInChI=1S/C19H14ClFN4O2S/c1-10(26)25-15-8-7-11(20)9-13(15)16-17(22-19(28-2)24-23-16)27-18(25)12-5-3-4-6-14(12)21/h3-9,18H,1-2H3/t18-/m1/s1
InChIKeyKBNGLGIFLGNTMT-GOSISDBHSA-N
MW416.87 g/mol
LogP4.50
Rot. Bonds2

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

1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6402366) has the molecular formula C19H14ClFN4O2S and a molecular weight of 416.87 g/mol. Its IUPAC name is 1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6402366
Molecular FormulaC19H14ClFN4O2S
Molecular Weight416.87 g/mol
Exact Mass416.05
IUPAC Name1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)O[C@H](c1ccccc1F)N(C(C)=O)c1ccc(Cl)cc1-2
InChIInChI=1S/C19H14ClFN4O2S/c1-10(26)25-15-8-7-11(20)9-13(15)16-17(22-19(28-2)24-23-16)27-18(25)12-5-3-4-6-14(12)21/h3-9,18H,1-2H3/t18-/m1/s1
InChIKeyKBNGLGIFLGNTMT-GOSISDBHSA-N
XLogP4.50
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-[10-fluoro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322904
1-[10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322969
1-[(6S)-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6403789
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-[6-(2-chlorophenyl)-10-fluoro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322899
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
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-[10-chloro-6-(2,5-difluorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322962
1-[(6R)-6-(2-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407960
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-[(6S)-6-(3-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407991
1-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92869269

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 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) is 1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CSc1nnc2c(n1)O[C@H](c1ccccc1F)N(C(C)=O)c1ccc(Cl)cc1-2.
What is the InChIKey of 1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is KBNGLGIFLGNTMT-GOSISDBHSA-N. The full InChI is InChI=1S/C19H14ClFN4O2S/c1-10(26)25-15-8-7-11(20)9-13(15)16-17(22-19(28-2)24-23-16)27-18(25)12-5-3-4-6-14(12)21/h3-9,18H,1-2H3/t18-/m1/s1.
What are the key properties of 1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 416.87 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6402366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).