3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

C14H8BrN3 — CID 140950358

IUPAC3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
SMILESBrc1cnc2c3ccccc3c3cccnc3n12
InChIInChI=1S/C14H8BrN3/c15-12-8-17-14-10-5-2-1-4-9(10)11-6-3-7-16-13(11)18(12)14/h1-8H
InChIKeyIWEPMJHETSHJQE-UHFFFAOYSA-N
MW298.14 g/mol
LogP3.80
Rot. Bonds

About 3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (PubChem CID 140950358) has the molecular formula C14H8BrN3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.

Molecular Properties

Compound Name3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
PubChem CID140950358
Molecular FormulaC14H8BrN3
Molecular Weight298.14 g/mol
Exact Mass296.99
IUPAC Name3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
SMILESBrc1cnc2c3ccccc3c3cccnc3n12
InChIInChI=1S/C14H8BrN3/c15-12-8-17-14-10-5-2-1-4-9(10)11-6-3-7-16-13(11)18(12)14/h1-8H
InChIKeyIWEPMJHETSHJQE-UHFFFAOYSA-N
XLogP3.80
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
CID 140950757
3,5-dibromoimidazo[1,2-f]phenanthridine
CID 118915715
8-hydroxy-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 18737197
3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 158990237
3-bromo-7-dibenzothiophen-1-ylimidazo[1,2-f]phenanthridine
CID 135212475
23-methyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene
CID 170187674
9-(2-bromophenyl)pyrido[2,3-b]indole
CID 170774308
9-methylpyrido[2,3-b]indole
CID 12596580
4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 158990238
6-oxobenzo[c][1,8]naphthyridine-5-carboxamide
CID 173214954
6-bromo-9-methylpyrido[2,3-b]indole
CID 19439810
3-bromo-7-methylimidazo[2,1-a]isoquinoline
CID 115048749

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
The IUPAC name of 3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (CID 140950358) is 3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.
What is the SMILES notation for 3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
The canonical SMILES for 3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is Brc1cnc2c3ccccc3c3cccnc3n12.
What is the InChIKey of 3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
The InChIKey is IWEPMJHETSHJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3/c15-12-8-17-14-10-5-2-1-4-9(10)11-6-3-7-16-13(11)18(12)14/h1-8H.
What are the key properties of 3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene has a molecular weight of 298.14 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 140950358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).