(1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane

C11H14ClN3 — CID 10082341

IUPAC(1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
SMILESClc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIInChI=1S/C11H14ClN3/c12-11-2-1-9(6-14-11)15-4-3-8-5-13-10(8)7-15/h1-2,6,8,10,13H,3-5,7H2/t8-,10-/m0/s1
InChIKeyYHOMDZMYCWJHFA-WPRPVWTQSA-N
MW223.71 g/mol
LogP1.53
Rot. Bonds1

About (1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane

(1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane (PubChem CID 10082341) has the molecular formula C11H14ClN3 and a molecular weight of 223.71 g/mol. Its IUPAC name is (1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane.

Molecular Properties

Compound Name(1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
PubChem CID10082341
Molecular FormulaC11H14ClN3
Molecular Weight223.71 g/mol
Exact Mass223.09
IUPAC Name(1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
SMILESClc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIInChI=1S/C11H14ClN3/c12-11-2-1-9(6-14-11)15-4-3-8-5-13-10(8)7-15/h1-2,6,8,10,13H,3-5,7H2/t8-,10-/m0/s1
InChIKeyYHOMDZMYCWJHFA-WPRPVWTQSA-N
XLogP1.53
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.71
LogP ≤ 51.53
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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Related Compounds

Sofinicline
CID 10131048
5-Amino-2-chloropyridine
CID 79305
1-(5-Chloropyridin-3-yl)piperazine
CID 10559857
1-(3-Chloropyridin-4-yl)piperazine
CID 11651319
(1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 9813282
(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 9813803
(1S,6R)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 9834452
(1S,6R)-8-(6-chloro-5-methyl-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 9834620
(1R,6S)-8-pyridin-3-yl-3,8-diaza-bicyclo[4.2.0]octane
CID 9855694
(1S,5R)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 9855966
(1S,6R)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 9856458
5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-8-yl]pyridine-3-carbonitrile
CID 9877782

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane?
The IUPAC name of (1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane (CID 10082341) is (1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane.
What is the SMILES notation for (1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane?
The canonical SMILES for (1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane is Clc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1.
What is the InChIKey of (1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane?
The InChIKey is YHOMDZMYCWJHFA-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H14ClN3/c12-11-2-1-9(6-14-11)15-4-3-8-5-13-10(8)7-15/h1-2,6,8,10,13H,3-5,7H2/t8-,10-/m0/s1.
What are the key properties of (1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane?
(1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane has a molecular weight of 223.71 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane is sourced from PubChem (CID 10082341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).