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

C18H16ClF3N4O3S — CID 135481009

IUPAC(3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)C(N1CCNCC1)=Nc1cc(Cl)ccc1N2)C(F)(F)F
InChIInChI=1S/C18H16ClF3N4O3S/c19-11-1-3-15-16(9-11)25-17(26-7-5-23-6-8-26)13-10-12(2-4-14(13)24-15)29-30(27,28)18(20,21)22/h1-4,9-10,23-24H,5-8H2
InChIKeyYMGZUENQDYXAIL-UHFFFAOYSA-N
MW460.87 g/mol
LogP3.61
Rot. Bonds2

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

(3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate (PubChem CID 135481009) has the molecular formula C18H16ClF3N4O3S and a molecular weight of 460.87 g/mol. Its IUPAC name is (3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate
PubChem CID135481009
Molecular FormulaC18H16ClF3N4O3S
Molecular Weight460.87 g/mol
Exact Mass460.06
IUPAC Name(3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)C(N1CCNCC1)=Nc1cc(Cl)ccc1N2)C(F)(F)F
InChIInChI=1S/C18H16ClF3N4O3S/c19-11-1-3-15-16(9-11)25-17(26-7-5-23-6-8-26)13-10-12(2-4-14(13)24-15)29-30(27,28)18(20,21)22/h1-4,9-10,23-24H,5-8H2
InChIKeyYMGZUENQDYXAIL-UHFFFAOYSA-N
XLogP3.61
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 53.61
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 (3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate?
The IUPAC name of (3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate (CID 135481009) is (3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)C(N1CCNCC1)=Nc1cc(Cl)ccc1N2)C(F)(F)F.
What is the InChIKey of (3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate?
The InChIKey is YMGZUENQDYXAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O3S/c19-11-1-3-15-16(9-11)25-17(26-7-5-23-6-8-26)13-10-12(2-4-14(13)24-15)29-30(27,28)18(20,21)22/h1-4,9-10,23-24H,5-8H2.
What are the key properties of (3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate?
(3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate has a molecular weight of 460.87 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 135481009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).