[13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate

C25H26F3NO6S — CID 88927705

IUPAC[13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate
SMILESCOOCc1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1c(OS(=O)(=O)C(F)(F)F)cccc1-3
InChIInChI=1S/C25H26F3NO6S/c1-32-34-15-16-10-11-18-20(14-16)29-12-13-33-24-19(23(29)22(18)17-6-3-2-4-7-17)8-5-9-21(24)35-36(30,31)25(26,27)28/h5,8-11,14,17H,2-4,6-7,12-13,15H2,1H3
InChIKeyZXHFTADISGYSKO-UHFFFAOYSA-N
MW525.55 g/mol
LogP6.05
Rot. Bonds6

About [13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate

[13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate (PubChem CID 88927705) has the molecular formula C25H26F3NO6S and a molecular weight of 525.55 g/mol. Its IUPAC name is [13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate
PubChem CID88927705
Molecular FormulaC25H26F3NO6S
Molecular Weight525.55 g/mol
Exact Mass525.14
IUPAC Name[13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate
SMILESCOOCc1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1c(OS(=O)(=O)C(F)(F)F)cccc1-3
InChIInChI=1S/C25H26F3NO6S/c1-32-34-15-16-10-11-18-20(14-16)29-12-13-33-24-19(23(29)22(18)17-6-3-2-4-7-17)8-5-9-21(24)35-36(30,31)25(26,27)28/h5,8-11,14,17H,2-4,6-7,12-13,15H2,1H3
InChIKeyZXHFTADISGYSKO-UHFFFAOYSA-N
XLogP6.05
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate (CID 88927705) is [13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate is COOCc1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1c(OS(=O)(=O)C(F)(F)F)cccc1-3.
What is the InChIKey of [13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate?
The InChIKey is ZXHFTADISGYSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO6S/c1-32-34-15-16-10-11-18-20(14-16)29-12-13-33-24-19(23(29)22(18)17-6-3-2-4-7-17)8-5-9-21(24)35-36(30,31)25(26,27)28/h5,8-11,14,17H,2-4,6-7,12-13,15H2,1H3.
What are the key properties of [13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate?
[13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate has a molecular weight of 525.55 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88927705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).