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

C20H15ClN4O4S — CID 6403598

IUPAC1-[(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
SMILESCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccc(Cl)cc1-2
InChIInChI=1S/C20H15ClN4O4S/c1-10(26)25-14-5-4-12(21)8-13(14)17-18(22-20(30-2)24-23-17)29-19(25)11-3-6-15-16(7-11)28-9-27-15/h3-8,19H,9H2,1-2H3/t19-/m1/s1
InChIKeyKSMDVOUALYCXPQ-LJQANCHMSA-N
MW442.88 g/mol
LogP4.09
Rot. Bonds2

About 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

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 (PubChem CID 6403598) has the molecular formula C20H15ClN4O4S and a molecular weight of 442.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID6403598
Molecular FormulaC20H15ClN4O4S
Molecular Weight442.88 g/mol
Exact Mass442.05
IUPAC Name1-[(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
SMILESCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccc(Cl)cc1-2
InChIInChI=1S/C20H15ClN4O4S/c1-10(26)25-14-5-4-12(21)8-13(14)17-18(22-20(30-2)24-23-17)29-19(25)11-3-6-15-16(7-11)28-9-27-15/h3-8,19H,9H2,1-2H3/t19-/m1/s1
InChIKeyKSMDVOUALYCXPQ-LJQANCHMSA-N
XLogP4.09
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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)-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-[(6S)-6-(3-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407991
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-[(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-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494504
4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
CID 46322965
1-[6-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46336641
[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-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045634
4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
CID 46322978

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccc(Cl)cc1-2.
What is the InChIKey of 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?
The InChIKey is KSMDVOUALYCXPQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15ClN4O4S/c1-10(26)25-14-5-4-12(21)8-13(14)17-18(22-20(30-2)24-23-17)29-19(25)11-3-6-15-16(7-11)28-9-27-15/h3-8,19H,9H2,1-2H3/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.88 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6403598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).