1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine

C13H14BrN7 — CID 71548406

IUPAC1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CN(c2nc3ncc(Br)cc3n3cnnc23)C1
InChIInChI=1S/C13H14BrN7/c1-19(2)9-5-20(6-9)12-13-18-16-7-21(13)10-3-8(14)4-15-11(10)17-12/h3-4,7,9H,5-6H2,1-2H3
InChIKeyJJMSSEGSJZIYCX-UHFFFAOYSA-N
MW348.21 g/mol
LogP1.19
Rot. Bonds2

About 1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine

1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine (PubChem CID 71548406) has the molecular formula C13H14BrN7 and a molecular weight of 348.21 g/mol. Its IUPAC name is 1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine
PubChem CID71548406
Molecular FormulaC13H14BrN7
Molecular Weight348.21 g/mol
Exact Mass347.05
IUPAC Name1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CN(c2nc3ncc(Br)cc3n3cnnc23)C1
InChIInChI=1S/C13H14BrN7/c1-19(2)9-5-20(6-9)12-13-18-16-7-21(13)10-3-8(14)4-15-11(10)17-12/h3-4,7,9H,5-6H2,1-2H3
InChIKeyJJMSSEGSJZIYCX-UHFFFAOYSA-N
XLogP1.19
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine?
The IUPAC name of 1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine (CID 71548406) is 1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine is CN(C)C1CN(c2nc3ncc(Br)cc3n3cnnc23)C1.
What is the InChIKey of 1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine?
The InChIKey is JJMSSEGSJZIYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN7/c1-19(2)9-5-20(6-9)12-13-18-16-7-21(13)10-3-8(14)4-15-11(10)17-12/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine?
1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine has a molecular weight of 348.21 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 71548406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).