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

C22H21BrN4O3S — CID 6402168

IUPAC1-[(6S)-6-(5-bromo-2-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCOc1ccc(Br)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC
InChIInChI=1S/C22H21BrN4O3S/c1-4-18(28)27-16-9-7-6-8-14(16)19-20(24-22(31-3)26-25-19)30-21(27)15-12-13(23)10-11-17(15)29-5-2/h6-12,21H,4-5H2,1-3H3/t21-/m0/s1
InChIKeyFGCHSNZLMGFCIE-NRFANRHFSA-N
MW501.41 g/mol
LogP5.26
Rot. Bonds5

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

1-[(6S)-6-(5-bromo-2-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6402168) has the molecular formula C22H21BrN4O3S and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-[(6S)-6-(5-bromo-2-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6S)-6-(5-bromo-2-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6402168
Molecular FormulaC22H21BrN4O3S
Molecular Weight501.41 g/mol
Exact Mass500.05
IUPAC Name1-[(6S)-6-(5-bromo-2-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCOc1ccc(Br)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC
InChIInChI=1S/C22H21BrN4O3S/c1-4-18(28)27-16-9-7-6-8-14(16)19-20(24-22(31-3)26-25-19)30-21(27)15-12-13(23)10-11-17(15)29-5-2/h6-12,21H,4-5H2,1-3H3/t21-/m0/s1
InChIKeyFGCHSNZLMGFCIE-NRFANRHFSA-N
XLogP5.26
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(5-bromo-2-ethoxyphenyl)-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-(5-bromo-2-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6402168) is 1-[(6S)-6-(5-bromo-2-ethoxyphenyl)-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-(5-bromo-2-ethoxyphenyl)-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-(5-bromo-2-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCOc1ccc(Br)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC.
What is the InChIKey of 1-[(6S)-6-(5-bromo-2-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is FGCHSNZLMGFCIE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21BrN4O3S/c1-4-18(28)27-16-9-7-6-8-14(16)19-20(24-22(31-3)26-25-19)30-21(27)15-12-13(23)10-11-17(15)29-5-2/h6-12,21H,4-5H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-[(6S)-6-(5-bromo-2-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6S)-6-(5-bromo-2-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 501.41 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(5-bromo-2-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6402168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).