1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C20H19N5O2S — CID 7012632

IUPAC1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCSc1nnc2c(n1)O[C@H](c1ccncc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H19N5O2S/c1-3-12-28-20-22-18-17(23-24-20)15-6-4-5-7-16(15)25(13(2)26)19(27-18)14-8-10-21-11-9-14/h4-11,19H,3,12H2,1-2H3/t19-/m1/s1
InChIKeyITACOTSJBLRKEB-LJQANCHMSA-N
MW393.47 g/mol
LogP3.88
Rot. Bonds4

About 1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 7012632) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID7012632
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCSc1nnc2c(n1)O[C@H](c1ccncc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H19N5O2S/c1-3-12-28-20-22-18-17(23-24-20)15-6-4-5-7-16(15)25(13(2)26)19(27-18)14-8-10-21-11-9-14/h4-11,19H,3,12H2,1-2H3/t19-/m1/s1
InChIKeyITACOTSJBLRKEB-LJQANCHMSA-N
XLogP3.88
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 6407784
1-[6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6414334
1-[(6R)-6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406402
1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406188
1-[(6R)-3-ethylsulfanyl-6-(4-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401948
1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868403
1-[3-butylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322561
1-[3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6415429
1-[(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045632
1-[3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322558
1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6415587
1-[(6S)-6-(4-ethylphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868539

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 7012632) is 1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCSc1nnc2c(n1)O[C@H](c1ccncc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is ITACOTSJBLRKEB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-3-12-28-20-22-18-17(23-24-20)15-6-4-5-7-16(15)25(13(2)26)19(27-18)14-8-10-21-11-9-14/h4-11,19H,3,12H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 393.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 7012632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).