6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C20H22BrCl2N3 — CID 54155618

IUPAC6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCCC1Cc2cc(Cl)cc(Cl)c2C(N2CCNCC2)c2ncc(Br)cc21
InChIInChI=1S/C20H22BrCl2N3/c1-2-12-7-13-8-15(22)10-17(23)18(13)20(26-5-3-24-4-6-26)19-16(12)9-14(21)11-25-19/h8-12,20,24H,2-7H2,1H3
InChIKeyOKVICAHHOKKDRI-UHFFFAOYSA-N
MW455.23 g/mol
LogP5.20
Rot. Bonds2

About 6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 54155618) has the molecular formula C20H22BrCl2N3 and a molecular weight of 455.23 g/mol. Its IUPAC name is 6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID54155618
Molecular FormulaC20H22BrCl2N3
Molecular Weight455.23 g/mol
Exact Mass453.04
IUPAC Name6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCCC1Cc2cc(Cl)cc(Cl)c2C(N2CCNCC2)c2ncc(Br)cc21
InChIInChI=1S/C20H22BrCl2N3/c1-2-12-7-13-8-15(22)10-17(23)18(13)20(26-5-3-24-4-6-26)19-16(12)9-14(21)11-25-19/h8-12,20,24H,2-7H2,1H3
InChIKeyOKVICAHHOKKDRI-UHFFFAOYSA-N
XLogP5.20
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.23
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 54155618) is 6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is CCC1Cc2cc(Cl)cc(Cl)c2C(N2CCNCC2)c2ncc(Br)cc21.
What is the InChIKey of 6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is OKVICAHHOKKDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrCl2N3/c1-2-12-7-13-8-15(22)10-17(23)18(13)20(26-5-3-24-4-6-26)19-16(12)9-14(21)11-25-19/h8-12,20,24H,2-7H2,1H3.
What are the key properties of 6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 455.23 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13,15-dichloro-9-ethyl-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 54155618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).