3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole

C21H23ClN2O — CID 141153420

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole
SMILESCc1ccc(C2Oc3cc(Cl)ccc3N2C2CN3CCC2CC3)cc1
InChIInChI=1S/C21H23ClN2O/c1-14-2-4-16(5-3-14)21-24(18-7-6-17(22)12-20(18)25-21)19-13-23-10-8-15(19)9-11-23/h2-7,12,15,19,21H,8-11,13H2,1H3
InChIKeyZGJUTNQENALKMY-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.64
Rot. Bonds2

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole

3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole (PubChem CID 141153420) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole
PubChem CID141153420
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole
SMILESCc1ccc(C2Oc3cc(Cl)ccc3N2C2CN3CCC2CC3)cc1
InChIInChI=1S/C21H23ClN2O/c1-14-2-4-16(5-3-14)21-24(18-7-6-17(22)12-20(18)25-21)19-13-23-10-8-15(19)9-11-23/h2-7,12,15,19,21H,8-11,13H2,1H3
InChIKeyZGJUTNQENALKMY-UHFFFAOYSA-N
XLogP4.64
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole (CID 141153420) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole is Cc1ccc(C2Oc3cc(Cl)ccc3N2C2CN3CCC2CC3)cc1.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole?
The InChIKey is ZGJUTNQENALKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-14-2-4-16(5-3-14)21-24(18-7-6-17(22)12-20(18)25-21)19-13-23-10-8-15(19)9-11-23/h2-7,12,15,19,21H,8-11,13H2,1H3.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole?
3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole has a molecular weight of 354.88 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-(4-methylphenyl)-2H-1,3-benzoxazole is sourced from PubChem (CID 141153420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).