1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone

C20H19BrClN3O — CID 59122642

IUPAC1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone
SMILESCC(=O)C1=Cc2cc(Br)cnc2[C@H](N2CCNCC2)c2ccc(Cl)cc21
InChIInChI=1S/C20H19BrClN3O/c1-12(26)17-9-13-8-14(21)11-24-19(13)20(25-6-4-23-5-7-25)16-3-2-15(22)10-18(16)17/h2-3,8-11,20,23H,4-7H2,1H3/t20-/m1/s1
InChIKeyBEHLDGCGIJEUCB-HXUWFJFHSA-N
MW432.75 g/mol
LogP3.94
Rot. Bonds2

About 1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone

1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone (PubChem CID 59122642) has the molecular formula C20H19BrClN3O and a molecular weight of 432.75 g/mol. Its IUPAC name is 1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone
PubChem CID59122642
Molecular FormulaC20H19BrClN3O
Molecular Weight432.75 g/mol
Exact Mass431.04
IUPAC Name1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone
SMILESCC(=O)C1=Cc2cc(Br)cnc2[C@H](N2CCNCC2)c2ccc(Cl)cc21
InChIInChI=1S/C20H19BrClN3O/c1-12(26)17-9-13-8-14(21)11-24-19(13)20(25-6-4-23-5-7-25)16-3-2-15(22)10-18(16)17/h2-3,8-11,20,23H,4-7H2,1H3/t20-/m1/s1
InChIKeyBEHLDGCGIJEUCB-HXUWFJFHSA-N
XLogP3.94
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone?
The IUPAC name of 1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone (CID 59122642) is 1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone.
What is the SMILES notation for 1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone?
The canonical SMILES for 1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone is CC(=O)C1=Cc2cc(Br)cnc2[C@H](N2CCNCC2)c2ccc(Cl)cc21.
What is the InChIKey of 1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone?
The InChIKey is BEHLDGCGIJEUCB-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19BrClN3O/c1-12(26)17-9-13-8-14(21)11-24-19(13)20(25-6-4-23-5-7-25)16-3-2-15(22)10-18(16)17/h2-3,8-11,20,23H,4-7H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone?
1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone has a molecular weight of 432.75 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone is sourced from PubChem (CID 59122642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).