(1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane

C11H13Cl2N3 — CID 87137238

IUPAC(1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
SMILESClc1cc(N2C[C@@H]3CNCC[C@@H]32)cnc1Cl
InChIInChI=1S/C11H13Cl2N3/c12-9-3-8(5-15-11(9)13)16-6-7-4-14-2-1-10(7)16/h3,5,7,10,14H,1-2,4,6H2/t7-,10-/m0/s1
InChIKeyWYMGCHPOMQGPPC-XVKPBYJWSA-N
MW258.15 g/mol
LogP2.19
Rot. Bonds1

About (1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane

(1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane (PubChem CID 87137238) has the molecular formula C11H13Cl2N3 and a molecular weight of 258.15 g/mol. Its IUPAC name is (1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane.

Molecular Properties

Compound Name(1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
PubChem CID87137238
Molecular FormulaC11H13Cl2N3
Molecular Weight258.15 g/mol
Exact Mass257.05
IUPAC Name(1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
SMILESClc1cc(N2C[C@@H]3CNCC[C@@H]32)cnc1Cl
InChIInChI=1S/C11H13Cl2N3/c12-9-3-8(5-15-11(9)13)16-6-7-4-14-2-1-10(7)16/h3,5,7,10,14H,1-2,4,6H2/t7-,10-/m0/s1
InChIKeyWYMGCHPOMQGPPC-XVKPBYJWSA-N
XLogP2.19
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.19
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

7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 22647012
5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 22646960
(3aS,6aR)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 87137939
7-(5-fluoro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 22647177
(1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 66757627
(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid
CID 86594332
6-[(1R,6R)-3,7-diazabicyclo[4.2.0]octan-7-yl]furo[3,2-b]pyridine
CID 66758095
(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride
CID 87785000
(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
CID 87542502
(3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 169123246
1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 22646843
6-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 22646910

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane?
The IUPAC name of (1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane (CID 87137238) is (1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane.
What is the SMILES notation for (1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane?
The canonical SMILES for (1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane is Clc1cc(N2C[C@@H]3CNCC[C@@H]32)cnc1Cl.
What is the InChIKey of (1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane?
The InChIKey is WYMGCHPOMQGPPC-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H13Cl2N3/c12-9-3-8(5-15-11(9)13)16-6-7-4-14-2-1-10(7)16/h3,5,7,10,14H,1-2,4,6H2/t7-,10-/m0/s1.
What are the key properties of (1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane?
(1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane has a molecular weight of 258.15 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane is sourced from PubChem (CID 87137238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).