1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C23H21ClF2N4O2S — CID 92869338

About 1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 92869338) has the molecular formula C23H21ClF2N4O2S and a molecular weight of 490.96 g/mol. Its IUPAC name is 1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• PubChem CID: 92869338
• Molecular Formula: C23H21ClF2N4O2S
• Molecular Weight: 490.96 g/mol
• Exact Mass: 490.10
• IUPAC Name: 1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• SMILES: CCCCSc1nnc2c(n1)O[C@@H](c1cccc(F)c1F)N(C(=O)CC)c1ccc(Cl)cc1-2
• InChI: InChI=1S/C23H21ClF2N4O2S/c1-3-5-11-33-23-27-21-20(28-29-23)15-12-13(24)9-10-17(15)30(18(31)4-2)22(32-21)14-7-6-8-16(25)19(14)26/h6-10,12,22H,3-5,11H2,1-2H3/t22-/m0/s1
• InChIKey: QSTPLHRICNBTGP-QFIPXVFZSA-N
• XLogP: 6.20
• 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	490.96
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The IUPAC name of 1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 92869338) is 1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-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-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The canonical SMILES for 1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCCCSc1nnc2c(n1)O[C@@H](c1cccc(F)c1F)N(C(=O)CC)c1ccc(Cl)cc1-2.

What is the InChIKey of 1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The InChIKey is QSTPLHRICNBTGP-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2S/c1-3-5-11-33-23-27-21-20(28-29-23)15-12-13(24)9-10-17(15)30(18(31)4-2)22(32-21)14-7-6-8-16(25)19(14)26/h6-10,12,22H,3-5,11H2,1-2H3/t22-/m0/s1.

What are the key properties of 1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 490.96 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 92869338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).