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

C22H22N4O3S — CID 6402234

IUPAC1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C22H22N4O3S/c1-4-18(27)26-17-12-7-6-11-16(17)19-20(23-22(25-24-19)30-5-2)29-21(26)14-9-8-10-15(13-14)28-3/h6-13,21H,4-5H2,1-3H3/t21-/m0/s1
InChIKeyLJDLDFNAUIQRMQ-NRFANRHFSA-N
MW422.51 g/mol
LogP4.49
Rot. Bonds5

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

1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6402234) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6402234
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C22H22N4O3S/c1-4-18(27)26-17-12-7-6-11-16(17)19-20(23-22(25-24-19)30-5-2)29-21(26)14-9-8-10-15(13-14)28-3/h6-13,21H,4-5H2,1-3H3/t21-/m0/s1
InChIKeyLJDLDFNAUIQRMQ-NRFANRHFSA-N
XLogP4.49
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6402234) is 1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1)N(C(=O)CC)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is LJDLDFNAUIQRMQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-4-18(27)26-17-12-7-6-11-16(17)19-20(23-22(25-24-19)30-5-2)29-21(26)14-9-8-10-15(13-14)28-3/h6-13,21H,4-5H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 422.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6402234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).