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

C23H24N4O3S — CID 6406576

IUPAC1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCCOc1ccccc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC
InChIInChI=1S/C23H24N4O3S/c1-4-14-29-18-13-9-7-11-16(18)22-27(19(28)5-2)17-12-8-6-10-15(17)20-21(30-22)24-23(31-3)26-25-20/h6-13,22H,4-5,14H2,1-3H3/t22-/m1/s1
InChIKeyRIKIEYLVIGBXOE-JOCHJYFZSA-N
MW436.54 g/mol
LogP4.88
Rot. Bonds6

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

1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6406576) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6406576
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCCOc1ccccc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC
InChIInChI=1S/C23H24N4O3S/c1-4-14-29-18-13-9-7-11-16(18)22-27(19(28)5-2)17-12-8-6-10-15(17)20-21(30-22)24-23(31-3)26-25-20/h6-13,22H,4-5,14H2,1-3H3/t22-/m1/s1
InChIKeyRIKIEYLVIGBXOE-JOCHJYFZSA-N
XLogP4.88
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6406576) is 1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCCOc1ccccc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC.
What is the InChIKey of 1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is RIKIEYLVIGBXOE-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-4-14-29-18-13-9-7-11-16(18)22-27(19(28)5-2)17-12-8-6-10-15(17)20-21(30-22)24-23(31-3)26-25-20/h6-13,22H,4-5,14H2,1-3H3/t22-/m1/s1.
What are the key properties of 1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 436.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6406576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).