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

C15H12BrN3O — CID 122621375

IUPAC(13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESBrc1ccc2nc3n(c2n1)[C@@H](c1ccccc1)COC3
InChIInChI=1S/C15H12BrN3O/c16-13-7-6-11-15(18-13)19-12(8-20-9-14(19)17-11)10-4-2-1-3-5-10/h1-7,12H,8-9H2/t12-/m1/s1
InChIKeyYOFCWAQZGLMNSN-GFCCVEGCSA-N
MW330.19 g/mol
LogP3.31
Rot. Bonds1

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

(13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (PubChem CID 122621375) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is (13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.

Molecular Properties

Compound Name(13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
PubChem CID122621375
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name(13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESBrc1ccc2nc3n(c2n1)[C@@H](c1ccccc1)COC3
InChIInChI=1S/C15H12BrN3O/c16-13-7-6-11-15(18-13)19-12(8-20-9-14(19)17-11)10-4-2-1-3-5-10/h1-7,12H,8-9H2/t12-/m1/s1
InChIKeyYOFCWAQZGLMNSN-GFCCVEGCSA-N
XLogP3.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.31
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 (13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The IUPAC name of (13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (CID 122621375) is (13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.
What is the SMILES notation for (13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The canonical SMILES for (13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is Brc1ccc2nc3n(c2n1)[C@@H](c1ccccc1)COC3.
What is the InChIKey of (13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The InChIKey is YOFCWAQZGLMNSN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-13-7-6-11-15(18-13)19-12(8-20-9-14(19)17-11)10-4-2-1-3-5-10/h1-7,12H,8-9H2/t12-/m1/s1.
What are the key properties of (13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
(13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene has a molecular weight of 330.19 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-4-bromo-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is sourced from PubChem (CID 122621375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).