2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

C22H23N5O5S — CID 26366113

About 2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (PubChem CID 26366113) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
• PubChem CID: 26366113
• Molecular Formula: C22H23N5O5S
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.14
• IUPAC Name: 2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
• SMILES: CCCCCSc1nnc2c(n1)O[C@H](c1ccc(O)c(OC)c1[N+](=O)[O-])Nc1ccccc1-2
• InChI: InChI=1S/C22H23N5O5S/c1-3-4-7-12-33-22-24-21-17(25-26-22)13-8-5-6-9-15(13)23-20(32-21)14-10-11-16(28)19(31-2)18(14)27(29)30/h5-6,8-11,20,23,28H,3-4,7,12H2,1-2H3/t20-/m1/s1
• InChIKey: CWTNKMDJCNSKQG-HXUWFJFHSA-N
• XLogP: 4.95
• TPSA: 132.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?

The IUPAC name of 2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (CID 26366113) is 2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

What is the SMILES notation for 2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?

The canonical SMILES for 2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is CCCCCSc1nnc2c(n1)O[C@H](c1ccc(O)c(OC)c1[N+](=O)[O-])Nc1ccccc1-2.

What is the InChIKey of 2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?

The InChIKey is CWTNKMDJCNSKQG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-3-4-7-12-33-22-24-21-17(25-26-22)13-8-5-6-9-15(13)23-20(32-21)14-10-11-16(28)19(31-2)18(14)27(29)30/h5-6,8-11,20,23,28H,3-4,7,12H2,1-2H3/t20-/m1/s1.

What are the key properties of 2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?

2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol has a molecular weight of 469.52 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is sourced from PubChem (CID 26366113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).