9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene

C18H14BrN3 — CID 15132575

IUPAC9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene
SMILESCc1cnc2n1-c1cc(Br)ccc1N1CCc3cccc-2c31
InChIInChI=1S/C18H14BrN3/c1-11-10-20-18-14-4-2-3-12-7-8-21(17(12)14)15-6-5-13(19)9-16(15)22(11)18/h2-6,9-10H,7-8H2,1H3
InChIKeyNGJSHZLFAWVWLH-UHFFFAOYSA-N
MW352.24 g/mol
LogP4.62
Rot. Bonds

About 9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene

9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene (PubChem CID 15132575) has the molecular formula C18H14BrN3 and a molecular weight of 352.24 g/mol. Its IUPAC name is 9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene.

Molecular Properties

Compound Name9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene
PubChem CID15132575
Molecular FormulaC18H14BrN3
Molecular Weight352.24 g/mol
Exact Mass351.04
IUPAC Name9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene
SMILESCc1cnc2n1-c1cc(Br)ccc1N1CCc3cccc-2c31
InChIInChI=1S/C18H14BrN3/c1-11-10-20-18-14-4-2-3-12-7-8-21(17(12)14)15-6-5-13(19)9-16(15)22(11)18/h2-6,9-10H,7-8H2,1H3
InChIKeyNGJSHZLFAWVWLH-UHFFFAOYSA-N
XLogP4.62
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene?
The IUPAC name of 9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene (CID 15132575) is 9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene.
What is the SMILES notation for 9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene?
The canonical SMILES for 9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene is Cc1cnc2n1-c1cc(Br)ccc1N1CCc3cccc-2c31.
What is the InChIKey of 9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene?
The InChIKey is NGJSHZLFAWVWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3/c1-11-10-20-18-14-4-2-3-12-7-8-21(17(12)14)15-6-5-13(19)9-16(15)22(11)18/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene?
9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene has a molecular weight of 352.24 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene is sourced from PubChem (CID 15132575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).