1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C23H23ClN4O2S — CID 92868334

IUPAC1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCCCSc1nnc2c(n1)O[C@H](c1ccccc1Cl)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C23H23ClN4O2S/c1-3-5-14-31-23-25-21-20(26-27-23)16-11-7-9-13-18(16)28(19(29)4-2)22(30-21)15-10-6-8-12-17(15)24/h6-13,22H,3-5,14H2,1-2H3/t22-/m1/s1
InChIKeyVRLKWMWLRZLIAD-JOCHJYFZSA-N
MW454.98 g/mol
LogP5.92
Rot. Bonds6

About 1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 92868334) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID92868334
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCCCSc1nnc2c(n1)O[C@H](c1ccccc1Cl)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C23H23ClN4O2S/c1-3-5-14-31-23-25-21-20(26-27-23)16-11-7-9-13-18(16)28(19(29)4-2)22(30-21)15-10-6-8-12-17(15)24/h6-13,22H,3-5,14H2,1-2H3/t22-/m1/s1
InChIKeyVRLKWMWLRZLIAD-JOCHJYFZSA-N
XLogP5.92
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 92868334) is 1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCCCSc1nnc2c(n1)O[C@H](c1ccccc1Cl)N(C(=O)CC)c1ccccc1-2.
What is the InChIKey of 1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is VRLKWMWLRZLIAD-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-3-5-14-31-23-25-21-20(26-27-23)16-11-7-9-13-18(16)28(19(29)4-2)22(30-21)15-10-6-8-12-17(15)24/h6-13,22H,3-5,14H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 454.98 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 92868334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).