(1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane

C11H14BrN3 — CID 69075398

IUPAC(1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@@H]1N(c1ccc(Br)cn1)C2
InChIInChI=1S/C11H14BrN3/c1-14-6-8-4-11(14)15(7-8)10-3-2-9(12)5-13-10/h2-3,5,8,11H,4,6-7H2,1H3/t8-,11-/m0/s1
InChIKeyQGEXLCPVDCZLSS-KWQFWETISA-N
MW268.16 g/mol
LogP1.94
Rot. Bonds1

About (1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane (PubChem CID 69075398) has the molecular formula C11H14BrN3 and a molecular weight of 268.16 g/mol. Its IUPAC name is (1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane
PubChem CID69075398
Molecular FormulaC11H14BrN3
Molecular Weight268.16 g/mol
Exact Mass267.04
IUPAC Name(1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@@H]1N(c1ccc(Br)cn1)C2
InChIInChI=1S/C11H14BrN3/c1-14-6-8-4-11(14)15(7-8)10-3-2-9(12)5-13-10/h2-3,5,8,11H,4,6-7H2,1H3/t8-,11-/m0/s1
InChIKeyQGEXLCPVDCZLSS-KWQFWETISA-N
XLogP1.94
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane (CID 69075398) is (1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@@H]1N(c1ccc(Br)cn1)C2.
What is the InChIKey of (1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane?
The InChIKey is QGEXLCPVDCZLSS-KWQFWETISA-N. The full InChI is InChI=1S/C11H14BrN3/c1-14-6-8-4-11(14)15(7-8)10-3-2-9(12)5-13-10/h2-3,5,8,11H,4,6-7H2,1H3/t8-,11-/m0/s1.
What are the key properties of (1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane has a molecular weight of 268.16 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(5-bromo-2-pyridinyl)-6-methyl-2,6-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 69075398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).