1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C22H21BrN4O4S — CID 6402164

IUPAC1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C22H21BrN4O4S/c1-5-17(28)27-15-9-7-6-8-13(15)18-20(24-22(32-4)26-25-18)31-21(27)12-10-14(23)19(30-3)16(11-12)29-2/h6-11,21H,5H2,1-4H3/t21-/m0/s1
InChIKeyKGFUDUMVPFKLNR-NRFANRHFSA-N
MW517.41 g/mol
LogP4.87
Rot. Bonds5

About 1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6402164) has the molecular formula C22H21BrN4O4S and a molecular weight of 517.41 g/mol. Its IUPAC name is 1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6402164
Molecular FormulaC22H21BrN4O4S
Molecular Weight517.41 g/mol
Exact Mass516.05
IUPAC Name1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C22H21BrN4O4S/c1-5-17(28)27-15-9-7-6-8-13(15)18-20(24-22(32-4)26-25-18)31-21(27)12-10-14(23)19(30-3)16(11-12)29-2/h6-11,21H,5H2,1-4H3/t21-/m0/s1
InChIKeyKGFUDUMVPFKLNR-NRFANRHFSA-N
XLogP4.87
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6402164) is 1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of 1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is KGFUDUMVPFKLNR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21BrN4O4S/c1-5-17(28)27-15-9-7-6-8-13(15)18-20(24-22(32-4)26-25-18)31-21(27)12-10-14(23)19(30-3)16(11-12)29-2/h6-11,21H,5H2,1-4H3/t21-/m0/s1.
What are the key properties of 1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 517.41 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(3-bromo-4,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6402164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).