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

C19H19F3N4O3S — CID 135515198

IUPAC[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate
SMILESCN1CCN(C2=Nc3cc(OS(=O)(=O)C(F)(F)F)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C19H19F3N4O3S/c1-25-8-10-26(11-9-25)18-14-4-2-3-5-15(14)23-16-7-6-13(12-17(16)24-18)29-30(27,28)19(20,21)22/h2-7,12,23H,8-11H2,1H3
InChIKeyRDPIPNDQCUEYHW-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.30
Rot. Bonds2

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

[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate (PubChem CID 135515198) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate
PubChem CID135515198
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate
SMILESCN1CCN(C2=Nc3cc(OS(=O)(=O)C(F)(F)F)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C19H19F3N4O3S/c1-25-8-10-26(11-9-25)18-14-4-2-3-5-15(14)23-16-7-6-13(12-17(16)24-18)29-30(27,28)19(20,21)22/h2-7,12,23H,8-11H2,1H3
InChIKeyRDPIPNDQCUEYHW-UHFFFAOYSA-N
XLogP3.30
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.30
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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Related Compounds

6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol
CID 135508767
[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
CID 9954899
11-(4-Methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepin-2-ol
CID 10828627
Trifluoro-methanesulfonic acid 8-chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepin-2-yl ester
CID 135514603
Methanesulfonic acid 11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepin-2-yl ester
CID 24121307
[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate
CID 135493554
8-Methoxy-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
CID 135686415
6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol
CID 135508764
6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol
CID 475097
(6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate
CID 11373672
(3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate
CID 135481009
(6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-yl) trifluoromethanesulfonate
CID 135497119

Frequently Asked Questions

What is the IUPAC name of [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate (CID 135515198) is [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate is CN1CCN(C2=Nc3cc(OS(=O)(=O)C(F)(F)F)ccc3Nc3ccccc32)CC1.
What is the InChIKey of [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate?
The InChIKey is RDPIPNDQCUEYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-25-8-10-26(11-9-25)18-14-4-2-3-5-15(14)23-16-7-6-13(12-17(16)24-18)29-30(27,28)19(20,21)22/h2-7,12,23H,8-11H2,1H3.
What are the key properties of [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate?
[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate has a molecular weight of 440.45 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135515198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).