11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

C15H12BrN3 — CID 122622000

IUPAC11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
SMILESBrc1ccc2nc3n(c2n1)C(c1ccccc1)CC3
InChIInChI=1S/C15H12BrN3/c16-13-8-6-11-15(18-13)19-12(7-9-14(19)17-11)10-4-2-1-3-5-10/h1-6,8,12H,7,9H2
InChIKeyOLYNDUMSXLGKIV-UHFFFAOYSA-N
MW314.19 g/mol
LogP3.73
Rot. Bonds1

About 11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (PubChem CID 122622000) has the molecular formula C15H12BrN3 and a molecular weight of 314.19 g/mol. Its IUPAC name is 11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.

Molecular Properties

Compound Name11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
PubChem CID122622000
Molecular FormulaC15H12BrN3
Molecular Weight314.19 g/mol
Exact Mass313.02
IUPAC Name11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
SMILESBrc1ccc2nc3n(c2n1)C(c1ccccc1)CC3
InChIInChI=1S/C15H12BrN3/c16-13-8-6-11-15(18-13)19-12(7-9-14(19)17-11)10-4-2-1-3-5-10/h1-6,8,12H,7,9H2
InChIKeyOLYNDUMSXLGKIV-UHFFFAOYSA-N
XLogP3.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
CID 122629814
(10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol
CID 145172000
4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine
CID 122621739
(3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
CID 122622144
4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 122622061
tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate
CID 122621889
7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 3343852
(1R)-7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 7312400
5-bromo-3-cyclopropyl-2-methylimidazo[4,5-b]pyridine
CID 84707589
7-(5-methylsulfonyl-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 122622360
N-methyl-4-(1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)benzamide;molecular hydrogen
CID 145171921
(1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156452

Frequently Asked Questions

What is the IUPAC name of 11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The IUPAC name of 11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (CID 122622000) is 11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.
What is the SMILES notation for 11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The canonical SMILES for 11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is Brc1ccc2nc3n(c2n1)C(c1ccccc1)CC3.
What is the InChIKey of 11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The InChIKey is OLYNDUMSXLGKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3/c16-13-8-6-11-15(18-13)19-12(7-9-14(19)17-11)10-4-2-1-3-5-10/h1-6,8,12H,7,9H2.
What are the key properties of 11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene has a molecular weight of 314.19 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is sourced from PubChem (CID 122622000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).