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

C19H21N3O4S — CID 10596380

IUPAC[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] methanesulfonate
SMILESCN1CCN(C2=Nc3ccccc3Oc3ccc(OS(C)(=O)=O)cc32)CC1
InChIInChI=1S/C19H21N3O4S/c1-21-9-11-22(12-10-21)19-15-13-14(26-27(2,23)24)7-8-17(15)25-18-6-4-3-5-16(18)20-19/h3-8,13H,9-12H2,1-2H3
InChIKeyLUZGPEPGAGXEQF-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.46
Rot. Bonds2

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

[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] methanesulfonate (PubChem CID 10596380) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] methanesulfonate.

Molecular Properties

Compound Name[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] methanesulfonate
PubChem CID10596380
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] methanesulfonate
SMILESCN1CCN(C2=Nc3ccccc3Oc3ccc(OS(C)(=O)=O)cc32)CC1
InChIInChI=1S/C19H21N3O4S/c1-21-9-11-22(12-10-21)19-15-13-14(26-27(2,23)24)7-8-17(15)25-18-6-4-3-5-16(18)20-19/h3-8,13H,9-12H2,1-2H3
InChIKeyLUZGPEPGAGXEQF-UHFFFAOYSA-N
XLogP2.46
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', '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] methanesulfonate?
The IUPAC name of [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] methanesulfonate (CID 10596380) is [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] methanesulfonate.
What is the SMILES notation for [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] methanesulfonate?
The canonical SMILES for [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] methanesulfonate is CN1CCN(C2=Nc3ccccc3Oc3ccc(OS(C)(=O)=O)cc32)CC1.
What is the InChIKey of [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] methanesulfonate?
The InChIKey is LUZGPEPGAGXEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-21-9-11-22(12-10-21)19-15-13-14(26-27(2,23)24)7-8-17(15)25-18-6-4-3-5-16(18)20-19/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] methanesulfonate?
[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] methanesulfonate has a molecular weight of 387.46 g/mol, XLogP of 2.46, 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] methanesulfonate is sourced from PubChem (CID 10596380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).