[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate

C19H18ClF3N4O3S — CID 135514603

IUPAC[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIInChI=1S/C19H18ClF3N4O3S/c1-26-6-8-27(9-7-26)18-14-11-13(30-31(28,29)19(21,22)23)3-5-15(14)24-16-4-2-12(20)10-17(16)25-18/h2-5,10-11,24H,6-9H2,1H3
InChIKeyMTKHCEFATKQYMK-UHFFFAOYSA-N
MW474.89 g/mol
LogP3.95
Rot. Bonds2

About [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate

[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate (PubChem CID 135514603) has the molecular formula C19H18ClF3N4O3S and a molecular weight of 474.89 g/mol. Its IUPAC name is [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
PubChem CID135514603
Molecular FormulaC19H18ClF3N4O3S
Molecular Weight474.89 g/mol
Exact Mass474.07
IUPAC Name[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIInChI=1S/C19H18ClF3N4O3S/c1-26-6-8-27(9-7-26)18-14-11-13(30-31(28,29)19(21,22)23)3-5-15(14)24-16-4-2-12(20)10-17(16)25-18/h2-5,10-11,24H,6-9H2,1H3
InChIKeyMTKHCEFATKQYMK-UHFFFAOYSA-N
XLogP3.95
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 53.95
H-Bond Donors ≤ 51
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 [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate (CID 135514603) is [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate is CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1.
What is the InChIKey of [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?
The InChIKey is MTKHCEFATKQYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O3S/c1-26-6-8-27(9-7-26)18-14-11-13(30-31(28,29)19(21,22)23)3-5-15(14)24-16-4-2-12(20)10-17(16)25-18/h2-5,10-11,24H,6-9H2,1H3.
What are the key properties of [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?
[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate has a molecular weight of 474.89 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135514603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).