[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate

C19H18F3N3O4S — CID 10026300

IUPAC[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate
SMILESCN1CCN(C2=Nc3ccccc3Oc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIInChI=1S/C19H18F3N3O4S/c1-24-8-10-25(11-9-24)18-14-12-13(29-30(26,27)19(20,21)22)6-7-16(14)28-17-5-3-2-4-15(17)23-18/h2-7,12H,8-11H2,1H3
InChIKeyDQNCRNVCBHYBQP-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.35
Rot. Bonds2

About [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate

[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate (PubChem CID 10026300) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate
PubChem CID10026300
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Name[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate
SMILESCN1CCN(C2=Nc3ccccc3Oc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIInChI=1S/C19H18F3N3O4S/c1-24-8-10-25(11-9-24)18-14-12-13(29-30(26,27)19(20,21)22)6-7-16(14)28-17-5-3-2-4-15(17)23-18/h2-7,12H,8-11H2,1H3
InChIKeyDQNCRNVCBHYBQP-UHFFFAOYSA-N
XLogP3.35
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate (CID 10026300) is [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate is CN1CCN(C2=Nc3ccccc3Oc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1.
What is the InChIKey of [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate?
The InChIKey is DQNCRNVCBHYBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c1-24-8-10-25(11-9-24)18-14-12-13(29-30(26,27)19(20,21)22)6-7-16(14)28-17-5-3-2-4-15(17)23-18/h2-7,12H,8-11H2,1H3.
What are the key properties of [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate?
[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate has a molecular weight of 441.43 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10026300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).