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

C18H17F3N4O3S — CID 11373672

IUPAC(6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1N2)C(F)(F)F
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)29(26,27)28-12-5-6-14-13(11-12)17(25-9-7-22-8-10-25)24-16-4-2-1-3-15(16)23-14/h1-6,11,22-23H,7-10H2
InChIKeyIZFQRLVLQJPQNB-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.96
Rot. Bonds2

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

(6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate (PubChem CID 11373672) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is (6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate
PubChem CID11373672
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name(6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1N2)C(F)(F)F
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)29(26,27)28-12-5-6-14-13(11-12)17(25-9-7-22-8-10-25)24-16-4-2-1-3-15(16)23-14/h1-6,11,22-23H,7-10H2
InChIKeyIZFQRLVLQJPQNB-UHFFFAOYSA-N
XLogP2.96
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
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-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate?
The IUPAC name of (6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate (CID 11373672) is (6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1N2)C(F)(F)F.
What is the InChIKey of (6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate?
The InChIKey is IZFQRLVLQJPQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c19-18(20,21)29(26,27)28-12-5-6-14-13(11-12)17(25-9-7-22-8-10-25)24-16-4-2-1-3-15(16)23-14/h1-6,11,22-23H,7-10H2.
What are the key properties of (6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate?
(6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate has a molecular weight of 426.42 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11373672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).