8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride

C21H22ClN3OS — CID 68687211

IUPAC8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride
SMILESCl.c1csc(Cc2nc3c(ccc4[nH]cc(C5CN6CCC5CC6)c43)o2)c1
InChIInChI=1S/C21H21N3OS.ClH/c1-2-14(26-9-1)10-19-23-21-18(25-19)4-3-17-20(21)15(11-22-17)16-12-24-7-5-13(16)6-8-24;/h1-4,9,11,13,16,22H,5-8,10,12H2;1H
InChIKeyRFFRRAKRCUONBA-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.19
Rot. Bonds3

About 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride

8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride (PubChem CID 68687211) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride.

Molecular Properties

Compound Name8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride
PubChem CID68687211
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride
SMILESCl.c1csc(Cc2nc3c(ccc4[nH]cc(C5CN6CCC5CC6)c43)o2)c1
InChIInChI=1S/C21H21N3OS.ClH/c1-2-14(26-9-1)10-19-23-21-18(25-19)4-3-17-20(21)15(11-22-17)16-12-24-7-5-13(16)6-8-24;/h1-4,9,11,13,16,22H,5-8,10,12H2;1H
InChIKeyRFFRRAKRCUONBA-UHFFFAOYSA-N
XLogP5.19
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride?
The IUPAC name of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride (CID 68687211) is 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride.
What is the SMILES notation for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride?
The canonical SMILES for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride is Cl.c1csc(Cc2nc3c(ccc4[nH]cc(C5CN6CCC5CC6)c43)o2)c1.
What is the InChIKey of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride?
The InChIKey is RFFRRAKRCUONBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS.ClH/c1-2-14(26-9-1)10-19-23-21-18(25-19)4-3-17-20(21)15(11-22-17)16-12-24-7-5-13(16)6-8-24;/h1-4,9,11,13,16,22H,5-8,10,12H2;1H.
What are the key properties of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride?
8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride has a molecular weight of 399.95 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride is sourced from PubChem (CID 68687211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).