7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene

C16H12BrN3O — CID 122622510

IUPAC7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene
SMILESBrc1ccc2nc3n(c2n1)C(c1ccccc1)C1CC3O1
InChIInChI=1S/C16H12BrN3O/c17-13-7-6-10-15(19-13)20-14(9-4-2-1-3-5-9)11-8-12(21-11)16(20)18-10/h1-7,11-12,14H,8H2
InChIKeyCRKDTZVYSKWZEP-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.63
Rot. Bonds1

About 7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene

7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene (PubChem CID 122622510) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene.

Molecular Properties

Compound Name7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene
PubChem CID122622510
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene
SMILESBrc1ccc2nc3n(c2n1)C(c1ccccc1)C1CC3O1
InChIInChI=1S/C16H12BrN3O/c17-13-7-6-10-15(19-13)20-14(9-4-2-1-3-5-9)11-8-12(21-11)16(20)18-10/h1-7,11-12,14H,8H2
InChIKeyCRKDTZVYSKWZEP-UHFFFAOYSA-N
XLogP3.63
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene 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 7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene?
The IUPAC name of 7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene (CID 122622510) is 7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene.
What is the SMILES notation for 7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene?
The canonical SMILES for 7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene is Brc1ccc2nc3n(c2n1)C(c1ccccc1)C1CC3O1.
What is the InChIKey of 7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene?
The InChIKey is CRKDTZVYSKWZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-13-7-6-10-15(19-13)20-14(9-4-2-1-3-5-9)11-8-12(21-11)16(20)18-10/h1-7,11-12,14H,8H2.
What are the key properties of 7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene?
7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene has a molecular weight of 342.20 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene is sourced from PubChem (CID 122622510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).