4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline

C21H22BrN5OS — CID 6406095

IUPAC4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1
InChIInChI=1S/C21H22BrN5OS/c1-4-27(5-2)15-9-6-13(7-10-15)19-23-17-11-8-14(22)12-16(17)18-20(28-19)24-21(29-3)26-25-18/h6-12,19,23H,4-5H2,1-3H3/t19-/m1/s1
InChIKeyGGXLXWMVJWOMBF-LJQANCHMSA-N
MW472.41 g/mol
LogP5.37
Rot. Bonds5

About 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline

4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline (PubChem CID 6406095) has the molecular formula C21H22BrN5OS and a molecular weight of 472.41 g/mol. Its IUPAC name is 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline
PubChem CID6406095
Molecular FormulaC21H22BrN5OS
Molecular Weight472.41 g/mol
Exact Mass471.07
IUPAC Name4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1
InChIInChI=1S/C21H22BrN5OS/c1-4-27(5-2)15-9-6-13(7-10-15)19-23-17-11-8-14(22)12-16(17)18-20(28-19)24-21(29-3)26-25-18/h6-12,19,23H,4-5H2,1-3H3/t19-/m1/s1
InChIKeyGGXLXWMVJWOMBF-LJQANCHMSA-N
XLogP5.37
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline with MolForge

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Related Compounds

N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6404762
4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline
CID 6408474
10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895137
(6R)-10-bromo-6-ethyl-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7012605
5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol
CID 2895430
(6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41140938
6-(1,3-benzodioxol-5-yl)-10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2896220
(6R)-6-(3-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6549789
N,N-diethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6405984
(6S)-10-bromo-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403753
N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 7348926
methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 6407826

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline?
The IUPAC name of 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline (CID 6406095) is 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline is CCN(CC)c1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1.
What is the InChIKey of 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline?
The InChIKey is GGXLXWMVJWOMBF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22BrN5OS/c1-4-27(5-2)15-9-6-13(7-10-15)19-23-17-11-8-14(22)12-16(17)18-20(28-19)24-21(29-3)26-25-18/h6-12,19,23H,4-5H2,1-3H3/t19-/m1/s1.
What are the key properties of 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline?
4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline has a molecular weight of 472.41 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline is sourced from PubChem (CID 6406095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).