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

C23H24N4O4S — CID 6402172

IUPAC1-[(6S)-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCOc1cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)ccc1OC
InChIInChI=1S/C23H24N4O4S/c1-5-19(28)27-16-10-8-7-9-15(16)20-21(24-23(32-4)26-25-20)31-22(27)14-11-12-17(29-3)18(13-14)30-6-2/h7-13,22H,5-6H2,1-4H3/t22-/m0/s1
InChIKeyJPLSFHGIEFJSJI-QFIPXVFZSA-N
MW452.54 g/mol
LogP4.50
Rot. Bonds6

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

1-[(6S)-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6402172) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-[(6S)-6-(3-ethoxy-4-methoxyphenyl)-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-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6402172
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name1-[(6S)-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCOc1cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)ccc1OC
InChIInChI=1S/C23H24N4O4S/c1-5-19(28)27-16-10-8-7-9-15(16)20-21(24-23(32-4)26-25-20)31-22(27)14-11-12-17(29-3)18(13-14)30-6-2/h7-13,22H,5-6H2,1-4H3/t22-/m0/s1
InChIKeyJPLSFHGIEFJSJI-QFIPXVFZSA-N
XLogP4.50
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.50
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-ethoxy-4-methoxyphenyl)-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-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6402172) is 1-[(6S)-6-(3-ethoxy-4-methoxyphenyl)-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-ethoxy-4-methoxyphenyl)-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-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCOc1cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)ccc1OC.
What is the InChIKey of 1-[(6S)-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is JPLSFHGIEFJSJI-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-5-19(28)27-16-10-8-7-9-15(16)20-21(24-23(32-4)26-25-20)31-22(27)14-11-12-17(29-3)18(13-14)30-6-2/h7-13,22H,5-6H2,1-4H3/t22-/m0/s1.
What are the key properties of 1-[(6S)-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6S)-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 452.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6402172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).