5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole

C13H10Cl2N4O — CID 142421535

IUPAC5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole
SMILESClCc1nc([C@@]23C4CN(c5cc(Cl)ccn5)C2C43)no1
InChIInChI=1S/C13H10Cl2N4O/c14-4-9-17-12(18-20-9)13-7-5-19(11(13)10(7)13)8-3-6(15)1-2-16-8/h1-3,7,10-11H,4-5H2/t7?,10?,11?,13-/m1/s1
InChIKeyDLWQRHWXAMINJO-LIACNRHCSA-N
MW309.16 g/mol
LogP2.24
Rot. Bonds3

About 5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole

5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole (PubChem CID 142421535) has the molecular formula C13H10Cl2N4O and a molecular weight of 309.16 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole
PubChem CID142421535
Molecular FormulaC13H10Cl2N4O
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole
SMILESClCc1nc([C@@]23C4CN(c5cc(Cl)ccn5)C2C43)no1
InChIInChI=1S/C13H10Cl2N4O/c14-4-9-17-12(18-20-9)13-7-5-19(11(13)10(7)13)8-3-6(15)1-2-16-8/h1-3,7,10-11H,4-5H2/t7?,10?,11?,13-/m1/s1
InChIKeyDLWQRHWXAMINJO-LIACNRHCSA-N
XLogP2.24
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole (CID 142421535) is 5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole is ClCc1nc([C@@]23C4CN(c5cc(Cl)ccn5)C2C43)no1.
What is the InChIKey of 5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole?
The InChIKey is DLWQRHWXAMINJO-LIACNRHCSA-N. The full InChI is InChI=1S/C13H10Cl2N4O/c14-4-9-17-12(18-20-9)13-7-5-19(11(13)10(7)13)8-3-6(15)1-2-16-8/h1-3,7,10-11H,4-5H2/t7?,10?,11?,13-/m1/s1.
What are the key properties of 5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole?
5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole has a molecular weight of 309.16 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 142421535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).