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

C24H24ClFN4O2S — CID 92869342

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

1-[(6S)-3-butylsulfanyl-10-chloro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (PubChem CID 92869342) has the molecular formula C24H24ClFN4O2S and a molecular weight of 487.00 g/mol. Its IUPAC name is 1-[(6S)-3-butylsulfanyl-10-chloro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(6S)-3-butylsulfanyl-10-chloro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
• PubChem CID: 92869342
• Molecular Formula: C24H24ClFN4O2S
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.13
• IUPAC Name: 1-[(6S)-3-butylsulfanyl-10-chloro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
• SMILES: CCCCSc1nnc2c(n1)O[C@@H](c1ccc(F)cc1)N(C(=O)CCC)c1ccc(Cl)cc1-2
• InChI: InChI=1S/C24H24ClFN4O2S/c1-3-5-13-33-24-27-22-21(28-29-24)18-14-16(25)9-12-19(18)30(20(31)6-4-2)23(32-22)15-7-10-17(26)11-8-15/h7-12,14,23H,3-6,13H2,1-2H3/t23-/m0/s1
• InChIKey: XYBGBSKQJMTYOD-QHCPKHFHSA-N
• XLogP: 6.45
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	6.45
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-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

The IUPAC name of 1-[(6S)-3-butylsulfanyl-10-chloro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (CID 92869342) is 1-[(6S)-3-butylsulfanyl-10-chloro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

What is the SMILES notation for 1-[(6S)-3-butylsulfanyl-10-chloro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

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

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

The InChIKey is XYBGBSKQJMTYOD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24ClFN4O2S/c1-3-5-13-33-24-27-22-21(28-29-24)18-14-16(25)9-12-19(18)30(20(31)6-4-2)23(32-22)15-7-10-17(26)11-8-15/h7-12,14,23H,3-6,13H2,1-2H3/t23-/m0/s1.

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

1-[(6S)-3-butylsulfanyl-10-chloro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one has a molecular weight of 487.00 g/mol, XLogP of 6.45, 7 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-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is sourced from PubChem (CID 92869342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).