12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C12H12BrN7 — CID 71547761

IUPAC12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESBrc1cnc2nc(N3CCNCC3)c3nncn3c2c1
InChIInChI=1S/C12H12BrN7/c13-8-5-9-10(15-6-8)17-11(12-18-16-7-20(9)12)19-3-1-14-2-4-19/h5-7,14H,1-4H2
InChIKeyLPKFGUUUKOUOML-UHFFFAOYSA-N
MW334.18 g/mol
LogP0.84
Rot. Bonds1

About 12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 71547761) has the molecular formula C12H12BrN7 and a molecular weight of 334.18 g/mol. Its IUPAC name is 12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID71547761
Molecular FormulaC12H12BrN7
Molecular Weight334.18 g/mol
Exact Mass333.03
IUPAC Name12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESBrc1cnc2nc(N3CCNCC3)c3nncn3c2c1
InChIInChI=1S/C12H12BrN7/c13-8-5-9-10(15-6-8)17-11(12-18-16-7-20(9)12)19-3-1-14-2-4-19/h5-7,14H,1-4H2
InChIKeyLPKFGUUUKOUOML-UHFFFAOYSA-N
XLogP0.84
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 71547761) is 12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Brc1cnc2nc(N3CCNCC3)c3nncn3c2c1.
What is the InChIKey of 12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is LPKFGUUUKOUOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN7/c13-8-5-9-10(15-6-8)17-11(12-18-16-7-20(9)12)19-3-1-14-2-4-19/h5-7,14H,1-4H2.
What are the key properties of 12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 334.18 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 71547761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).