5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene

C20H12BrN3 — CID 130393157

IUPAC5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
SMILESBrc1ccc2c(c1)c(-c1ccccc1)nc1c2nc2ccccn21
InChIInChI=1S/C20H12BrN3/c21-14-9-10-15-16(12-14)18(13-6-2-1-3-7-13)23-20-19(15)22-17-8-4-5-11-24(17)20/h1-12H
InChIKeyIZXQJFKHWKFEEN-UHFFFAOYSA-N
MW374.24 g/mol
LogP5.47
Rot. Bonds1

About 5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene

5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene (PubChem CID 130393157) has the molecular formula C20H12BrN3 and a molecular weight of 374.24 g/mol. Its IUPAC name is 5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene.

Molecular Properties

Compound Name5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
PubChem CID130393157
Molecular FormulaC20H12BrN3
Molecular Weight374.24 g/mol
Exact Mass373.02
IUPAC Name5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
SMILESBrc1ccc2c(c1)c(-c1ccccc1)nc1c2nc2ccccn21
InChIInChI=1S/C20H12BrN3/c21-14-9-10-15-16(12-14)18(13-6-2-1-3-7-13)23-20-19(15)22-17-8-4-5-11-24(17)20/h1-12H
InChIKeyIZXQJFKHWKFEEN-UHFFFAOYSA-N
XLogP5.47
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.24
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-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 5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?
The IUPAC name of 5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene (CID 130393157) is 5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene.
What is the SMILES notation for 5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?
The canonical SMILES for 5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene is Brc1ccc2c(c1)c(-c1ccccc1)nc1c2nc2ccccn21.
What is the InChIKey of 5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?
The InChIKey is IZXQJFKHWKFEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN3/c21-14-9-10-15-16(12-14)18(13-6-2-1-3-7-13)23-20-19(15)22-17-8-4-5-11-24(17)20/h1-12H.
What are the key properties of 5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?
5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene has a molecular weight of 374.24 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene is sourced from PubChem (CID 130393157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).