2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline

C16H18ClN3 — CID 63764004

IUPAC2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1N1C2CCC1CC(Cl)C2
InChIInChI=1S/C16H18ClN3/c1-10-16(19-15-5-3-2-4-14(15)18-10)20-12-6-7-13(20)9-11(17)8-12/h2-5,11-13H,6-9H2,1H3
InChIKeySHWHOBFPRYKZMS-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.68
Rot. Bonds1

About 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline

2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline (PubChem CID 63764004) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline.

Molecular Properties

Compound Name2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline
PubChem CID63764004
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1N1C2CCC1CC(Cl)C2
InChIInChI=1S/C16H18ClN3/c1-10-16(19-15-5-3-2-4-14(15)18-10)20-12-6-7-13(20)9-11(17)8-12/h2-5,11-13H,6-9H2,1H3
InChIKeySHWHOBFPRYKZMS-UHFFFAOYSA-N
XLogP3.68
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline?
The IUPAC name of 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline (CID 63764004) is 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline.
What is the SMILES notation for 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline?
The canonical SMILES for 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline is Cc1nc2ccccc2nc1N1C2CCC1CC(Cl)C2.
What is the InChIKey of 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline?
The InChIKey is SHWHOBFPRYKZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-10-16(19-15-5-3-2-4-14(15)18-10)20-12-6-7-13(20)9-11(17)8-12/h2-5,11-13H,6-9H2,1H3.
What are the key properties of 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline?
2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline has a molecular weight of 287.79 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-methylquinoxaline is sourced from PubChem (CID 63764004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).