(3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane

C14H17BrN2O — CID 141203862

IUPAC(3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane
SMILESBrc1ccc(OC2[C@H]3CC4C[C@H]2CN(C4)C3)cn1
InChIInChI=1S/C14H17BrN2O/c15-13-2-1-12(5-16-13)18-14-10-3-9-4-11(14)8-17(6-9)7-10/h1-2,5,9-11,14H,3-4,6-8H2/t9?,10-,11-,14?/m0/s1
InChIKeyUFQIKNOBKROAGO-JXJNQWLDSA-N
MW309.21 g/mol
LogP2.56
Rot. Bonds2

About (3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane

(3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane (PubChem CID 141203862) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is (3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name(3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane
PubChem CID141203862
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name(3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane
SMILESBrc1ccc(OC2[C@H]3CC4C[C@H]2CN(C4)C3)cn1
InChIInChI=1S/C14H17BrN2O/c15-13-2-1-12(5-16-13)18-14-10-3-9-4-11(14)8-17(6-9)7-10/h1-2,5,9-11,14H,3-4,6-8H2/t9?,10-,11-,14?/m0/s1
InChIKeyUFQIKNOBKROAGO-JXJNQWLDSA-N
XLogP2.56
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane?
The IUPAC name of (3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane (CID 141203862) is (3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for (3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane?
The canonical SMILES for (3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane is Brc1ccc(OC2[C@H]3CC4C[C@H]2CN(C4)C3)cn1.
What is the InChIKey of (3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane?
The InChIKey is UFQIKNOBKROAGO-JXJNQWLDSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-13-2-1-12(5-16-13)18-14-10-3-9-4-11(14)8-17(6-9)7-10/h1-2,5,9-11,14H,3-4,6-8H2/t9?,10-,11-,14?/m0/s1.
What are the key properties of (3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane?
(3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane has a molecular weight of 309.21 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-4-[(6-bromo-3-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 141203862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).