8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole

C24H21N3OS — CID 12018463

IUPAC8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole
SMILESc1ccc2c(-c3nc4c(ccc5[nH]cc(C6CN7CCC6CC7)c54)o3)csc2c1
InChIInChI=1S/C24H21N3OS/c1-2-4-21-15(3-1)18(13-29-21)24-26-23-20(28-24)6-5-19-22(23)16(11-25-19)17-12-27-9-7-14(17)8-10-27/h1-6,11,13-14,17,25H,7-10,12H2
InChIKeyNPNMHINEDFCEKG-UHFFFAOYSA-N
MW399.52 g/mol
LogP6.00
Rot. Bonds2

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

8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole (PubChem CID 12018463) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole
PubChem CID12018463
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole
SMILESc1ccc2c(-c3nc4c(ccc5[nH]cc(C6CN7CCC6CC7)c54)o3)csc2c1
InChIInChI=1S/C24H21N3OS/c1-2-4-21-15(3-1)18(13-29-21)24-26-23-20(28-24)6-5-19-22(23)16(11-25-19)17-12-27-9-7-14(17)8-10-27/h1-6,11,13-14,17,25H,7-10,12H2
InChIKeyNPNMHINEDFCEKG-UHFFFAOYSA-N
XLogP6.00
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 56.00
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-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole?
The IUPAC name of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole (CID 12018463) is 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole.
What is the SMILES notation for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole?
The canonical SMILES for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole is c1ccc2c(-c3nc4c(ccc5[nH]cc(C6CN7CCC6CC7)c54)o3)csc2c1.
What is the InChIKey of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole?
The InChIKey is NPNMHINEDFCEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-2-4-21-15(3-1)18(13-29-21)24-26-23-20(28-24)6-5-19-22(23)16(11-25-19)17-12-27-9-7-14(17)8-10-27/h1-6,11,13-14,17,25H,7-10,12H2.
What are the key properties of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole?
8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole has a molecular weight of 399.52 g/mol, XLogP of 6.00, 2 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-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 12018463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).