8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

C21H24N2O — CID 137454841

IUPAC8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(N3C4CCC(C)(C4)[C@@H]3C)c(C)ccc12
InChIInChI=1S/C21H24N2O/c1-12-5-7-16-17-8-6-13(2)22-20(17)24-19(16)18(12)23-14(3)21(4)10-9-15(23)11-21/h5-8,14-15H,9-11H2,1-4H3/t14-,15?,21?/m0/s1
InChIKeyNCOJRFVFVSFPJZ-VEBLATHCSA-N
MW320.44 g/mol
LogP5.37
Rot. Bonds1

About 8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 137454841) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
PubChem CID137454841
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(N3C4CCC(C)(C4)[C@@H]3C)c(C)ccc12
InChIInChI=1S/C21H24N2O/c1-12-5-7-16-17-8-6-13(2)22-20(17)24-19(16)18(12)23-14(3)21(4)10-9-15(23)11-21/h5-8,14-15H,9-11H2,1-4H3/t14-,15?,21?/m0/s1
InChIKeyNCOJRFVFVSFPJZ-VEBLATHCSA-N
XLogP5.37
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 137454841) is 8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(N3C4CCC(C)(C4)[C@@H]3C)c(C)ccc12.
What is the InChIKey of 8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is NCOJRFVFVSFPJZ-VEBLATHCSA-N. The full InChI is InChI=1S/C21H24N2O/c1-12-5-7-16-17-8-6-13(2)22-20(17)24-19(16)18(12)23-14(3)21(4)10-9-15(23)11-21/h5-8,14-15H,9-11H2,1-4H3/t14-,15?,21?/m0/s1.
What are the key properties of 8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 320.44 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 137454841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).