7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

C18H19BrClN3 — CID 22621952

IUPAC7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1c(Br)ccnc1C2N1CCNCC1
InChIInChI=1S/C18H19BrClN3/c19-16-5-6-22-17-15(16)3-1-12-11-13(20)2-4-14(12)18(17)23-9-7-21-8-10-23/h2,4-6,11,18,21H,1,3,7-10H2
InChIKeyDWQOEDKJKLVACD-UHFFFAOYSA-N
MW392.73 g/mol
LogP3.59
Rot. Bonds1

About 7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene (PubChem CID 22621952) has the molecular formula C18H19BrClN3 and a molecular weight of 392.73 g/mol. Its IUPAC name is 7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene.

Molecular Properties

Compound Name7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene
PubChem CID22621952
Molecular FormulaC18H19BrClN3
Molecular Weight392.73 g/mol
Exact Mass391.05
IUPAC Name7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1c(Br)ccnc1C2N1CCNCC1
InChIInChI=1S/C18H19BrClN3/c19-16-5-6-22-17-15(16)3-1-12-11-13(20)2-4-14(12)18(17)23-9-7-21-8-10-23/h2,4-6,11,18,21H,1,3,7-10H2
InChIKeyDWQOEDKJKLVACD-UHFFFAOYSA-N
XLogP3.59
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.73
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene?
The IUPAC name of 7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene (CID 22621952) is 7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene.
What is the SMILES notation for 7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene?
The canonical SMILES for 7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene is Clc1ccc2c(c1)CCc1c(Br)ccnc1C2N1CCNCC1.
What is the InChIKey of 7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene?
The InChIKey is DWQOEDKJKLVACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3/c19-16-5-6-22-17-15(16)3-1-12-11-13(20)2-4-14(12)18(17)23-9-7-21-8-10-23/h2,4-6,11,18,21H,1,3,7-10H2.
What are the key properties of 7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene?
7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene has a molecular weight of 392.73 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene is sourced from PubChem (CID 22621952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).