7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane

C11H14ClN3 — CID 22647012

IUPAC7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
SMILESClc1ccc(N2CC3CNCCC32)cn1
InChIInChI=1S/C11H14ClN3/c12-11-2-1-9(6-14-11)15-7-8-5-13-4-3-10(8)15/h1-2,6,8,10,13H,3-5,7H2
InChIKeyWWYKDUOHHPBKIY-UHFFFAOYSA-N
MW223.71 g/mol
LogP1.53
Rot. Bonds1

About 7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane

7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane (PubChem CID 22647012) has the molecular formula C11H14ClN3 and a molecular weight of 223.71 g/mol. Its IUPAC name is 7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane.

Molecular Properties

Compound Name7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
PubChem CID22647012
Molecular FormulaC11H14ClN3
Molecular Weight223.71 g/mol
Exact Mass223.09
IUPAC Name7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
SMILESClc1ccc(N2CC3CNCCC32)cn1
InChIInChI=1S/C11H14ClN3/c12-11-2-1-9(6-14-11)15-7-8-5-13-4-3-10(8)15/h1-2,6,8,10,13H,3-5,7H2
InChIKeyWWYKDUOHHPBKIY-UHFFFAOYSA-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

(1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 66757627
(1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 87137238
6-[(1R,6R)-3,7-diazabicyclo[4.2.0]octan-7-yl]furo[3,2-b]pyridine
CID 66758095
7-(5-fluoro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 22647177
(1R,5S)-6-(6-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 66757631
(3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 169123246
(3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
CID 87137560
(3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid
CID 173015125
(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 87137232
(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
CID 87137387
(1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
CID 87137606
(3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 87137256

Frequently Asked Questions

What is the IUPAC name of 7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane?
The IUPAC name of 7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane (CID 22647012) is 7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane.
What is the SMILES notation for 7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane?
The canonical SMILES for 7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane is Clc1ccc(N2CC3CNCCC32)cn1.
What is the InChIKey of 7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane?
The InChIKey is WWYKDUOHHPBKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3/c12-11-2-1-9(6-14-11)15-7-8-5-13-4-3-10(8)15/h1-2,6,8,10,13H,3-5,7H2.
What are the key properties of 7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane?
7-(6-chloro-3-pyridinyl)-3,7-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 7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane is sourced from PubChem (CID 22647012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).