4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

C15H11BrFN3O — CID 122621914

IUPAC4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESFc1ccccc1C1COCc2nc3ccc(Br)nc3n21
InChIInChI=1S/C15H11BrFN3O/c16-13-6-5-11-15(19-13)20-12(7-21-8-14(20)18-11)9-3-1-2-4-10(9)17/h1-6,12H,7-8H2
InChIKeyNEPDIWCHXJQJJT-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.45
Rot. Bonds1

About 4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (PubChem CID 122621914) has the molecular formula C15H11BrFN3O and a molecular weight of 348.18 g/mol. Its IUPAC name is 4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.

Molecular Properties

Compound Name4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
PubChem CID122621914
Molecular FormulaC15H11BrFN3O
Molecular Weight348.18 g/mol
Exact Mass347.01
IUPAC Name4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESFc1ccccc1C1COCc2nc3ccc(Br)nc3n21
InChIInChI=1S/C15H11BrFN3O/c16-13-6-5-11-15(19-13)20-12(7-21-8-14(20)18-11)9-3-1-2-4-10(9)17/h1-6,12H,7-8H2
InChIKeyNEPDIWCHXJQJJT-UHFFFAOYSA-N
XLogP3.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The IUPAC name of 4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (CID 122621914) is 4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.
What is the SMILES notation for 4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The canonical SMILES for 4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is Fc1ccccc1C1COCc2nc3ccc(Br)nc3n21.
What is the InChIKey of 4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The InChIKey is NEPDIWCHXJQJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O/c16-13-6-5-11-15(19-13)20-12(7-21-8-14(20)18-11)9-3-1-2-4-10(9)17/h1-6,12H,7-8H2.
What are the key properties of 4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene has a molecular weight of 348.18 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is sourced from PubChem (CID 122621914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).