(10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol

C16H14BrN3O — CID 145172000

IUPAC(10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol
SMILESO[C@@H]1CC[C@H](c2ccccc2)n2c1nc1ccc(Br)nc12
InChIInChI=1S/C16H14BrN3O/c17-14-9-6-11-15(19-14)20-12(10-4-2-1-3-5-10)7-8-13(21)16(20)18-11/h1-6,9,12-13,21H,7-8H2/t12-,13-/m1/s1
InChIKeyVFBCMWYGQRFRJG-CHWSQXEVSA-N
MW344.21 g/mol
LogP3.61
Rot. Bonds1

About (10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol

(10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol (PubChem CID 145172000) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is (10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol.

Molecular Properties

Compound Name(10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol
PubChem CID145172000
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name(10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol
SMILESO[C@@H]1CC[C@H](c2ccccc2)n2c1nc1ccc(Br)nc12
InChIInChI=1S/C16H14BrN3O/c17-14-9-6-11-15(19-14)20-12(10-4-2-1-3-5-10)7-8-13(21)16(20)18-11/h1-6,9,12-13,21H,7-8H2/t12-,13-/m1/s1
InChIKeyVFBCMWYGQRFRJG-CHWSQXEVSA-N
XLogP3.61
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.61
H-Bond Donors ≤ 51
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 (10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol?
The IUPAC name of (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) is (10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol.
What is the SMILES notation for (10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol?
The canonical SMILES for (10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol is O[C@@H]1CC[C@H](c2ccccc2)n2c1nc1ccc(Br)nc12.
What is the InChIKey of (10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol?
The InChIKey is VFBCMWYGQRFRJG-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-14-9-6-11-15(19-14)20-12(10-4-2-1-3-5-10)7-8-13(21)16(20)18-11/h1-6,9,12-13,21H,7-8H2/t12-,13-/m1/s1.
What are the key properties of (10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol?
(10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol has a molecular weight of 344.21 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R)-4-bromo-13-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-ol is sourced from PubChem (CID 145172000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).