1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol

C24H22N4O2S — CID 40738356

About 1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol

1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol (PubChem CID 40738356) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol
• PubChem CID: 40738356
• Molecular Formula: C24H22N4O2S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.15
• IUPAC Name: 1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol
• SMILES: CCCCSc1nnc2c(n1)O[C@H](c1c(O)ccc3ccccc13)Nc1ccccc1-2
• InChI: InChI=1S/C24H22N4O2S/c1-2-3-14-31-24-26-23-21(27-28-24)17-10-6-7-11-18(17)25-22(30-23)20-16-9-5-4-8-15(16)12-13-19(20)29/h4-13,22,25,29H,2-3,14H2,1H3/t22-/m1/s1
• InChIKey: JKIGBLWAOQRVAK-JOCHJYFZSA-N
• XLogP: 5.79
• TPSA: 80.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol?

The IUPAC name of 1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol (CID 40738356) is 1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol.

What is the SMILES notation for 1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol?

The canonical SMILES for 1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol is CCCCSc1nnc2c(n1)O[C@H](c1c(O)ccc3ccccc13)Nc1ccccc1-2.

What is the InChIKey of 1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol?

The InChIKey is JKIGBLWAOQRVAK-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-2-3-14-31-24-26-23-21(27-28-24)17-10-6-7-11-18(17)25-22(30-23)20-16-9-5-4-8-15(16)12-13-19(20)29/h4-13,22,25,29H,2-3,14H2,1H3/t22-/m1/s1.

What are the key properties of 1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol?

1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol has a molecular weight of 430.53 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol is sourced from PubChem (CID 40738356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).