1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C25H27ClN4O2S — CID 92715672

About 1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92715672) has the molecular formula C25H27ClN4O2S and a molecular weight of 483.04 g/mol. Its IUPAC name is 1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 92715672
• Molecular Formula: C25H27ClN4O2S
• Molecular Weight: 483.04 g/mol
• Exact Mass: 482.15
• IUPAC Name: 1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCc1ccc2c(c1)-c1nnc(SCCC(C)C)nc1O[C@H](c1cccc(Cl)c1)N2C(C)=O
• InChI: InChI=1S/C25H27ClN4O2S/c1-5-17-9-10-21-20(13-17)22-23(27-25(29-28-22)33-12-11-15(2)3)32-24(30(21)16(4)31)18-7-6-8-19(26)14-18/h6-10,13-15,24H,5,11-12H2,1-4H3/t24-/m1/s1
• InChIKey: SVBAJDGKIQXSLC-XMMPIXPASA-N
• XLogP: 6.34
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.04
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92715672) is 1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

What is the SMILES notation for 1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The canonical SMILES for 1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCc1ccc2c(c1)-c1nnc(SCCC(C)C)nc1O[C@H](c1cccc(Cl)c1)N2C(C)=O.

What is the InChIKey of 1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The InChIKey is SVBAJDGKIQXSLC-XMMPIXPASA-N. The full InChI is InChI=1S/C25H27ClN4O2S/c1-5-17-9-10-21-20(13-17)22-23(27-25(29-28-22)33-12-11-15(2)3)32-24(30(21)16(4)31)18-7-6-8-19(26)14-18/h6-10,13-15,24H,5,11-12H2,1-4H3/t24-/m1/s1.

What are the key properties of 1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 483.04 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92715672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).