(1R,11S,12S)-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 122621703

IUPAC(1R,11S,12S)-7-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@@H](c1ccccc1)[C@@H]1C[C@H]3O1
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/t11-,12+,14-/m0/s1
InChIKeyCRKDTZVYSKWZEP-SCRDCRAPSA-N
MW342.20 g/mol
LogP3.63
Rot. Bonds1

About (1R,11S,12S)-7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene

(1R,11S,12S)-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 122621703) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is (1R,11S,12S)-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 Name(1R,11S,12S)-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 CID122621703
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name(1R,11S,12S)-7-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@@H](c1ccccc1)[C@@H]1C[C@H]3O1
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/t11-,12+,14-/m0/s1
InChIKeyCRKDTZVYSKWZEP-SCRDCRAPSA-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 (1R,11S,12S)-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

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Frequently Asked Questions

What is the IUPAC name of (1R,11S,12S)-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 (1R,11S,12S)-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 122621703) is (1R,11S,12S)-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 (1R,11S,12S)-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 (1R,11S,12S)-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@@H](c1ccccc1)[C@@H]1C[C@H]3O1.
What is the InChIKey of (1R,11S,12S)-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-SCRDCRAPSA-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/t11-,12+,14-/m0/s1.
What are the key properties of (1R,11S,12S)-7-bromo-11-phenyl-13-oxa-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene?
(1R,11S,12S)-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 (1R,11S,12S)-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 122621703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).