(1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane

C10H11BrClN3 — CID 23635035

IUPAC(1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
SMILESClc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIInChI=1S/C10H11BrClN3/c11-10-8(12)1-7(3-14-10)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1
InChIKeyDCXLOOLLUTVXFT-IMTBSYHQSA-N
MW288.58 g/mol
LogP1.91
Rot. Bonds1

About (1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane

(1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 23635035) has the molecular formula C10H11BrClN3 and a molecular weight of 288.58 g/mol. Its IUPAC name is (1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
PubChem CID23635035
Molecular FormulaC10H11BrClN3
Molecular Weight288.58 g/mol
Exact Mass286.98
IUPAC Name(1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
SMILESClc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIInChI=1S/C10H11BrClN3/c11-10-8(12)1-7(3-14-10)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1
InChIKeyDCXLOOLLUTVXFT-IMTBSYHQSA-N
XLogP1.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.58
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 (1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of (1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane (CID 23635035) is (1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for (1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for (1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane is Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br.
What is the InChIKey of (1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is DCXLOOLLUTVXFT-IMTBSYHQSA-N. The full InChI is InChI=1S/C10H11BrClN3/c11-10-8(12)1-7(3-14-10)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1.
What are the key properties of (1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
(1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 288.58 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(6-bromo-5-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 23635035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).