1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

C23H24N8O2 — CID 57331370

About 1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (PubChem CID 57331370) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
• PubChem CID: 57331370
• Molecular Formula: C23H24N8O2
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.20
• IUPAC Name: 1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
• SMILES: O=C(Cc1ccc(-n2cnnn2)cc1)N1CC2CCC(C1)N2CCc1ccc2nonc2c1
• InChI: InChI=1S/C23H24N8O2/c32-23(12-16-1-4-18(5-2-16)31-15-24-27-28-31)29-13-19-6-7-20(14-29)30(19)10-9-17-3-8-21-22(11-17)26-33-25-21/h1-5,8,11,15,19-20H,6-7,9-10,12-14H2
• InChIKey: ZPSJNHYYQVROLS-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 106.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.50
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?

The IUPAC name of 1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (CID 57331370) is 1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.

What is the SMILES notation for 1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?

The canonical SMILES for 1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is O=C(Cc1ccc(-n2cnnn2)cc1)N1CC2CCC(C1)N2CCc1ccc2nonc2c1.

What is the InChIKey of 1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?

The InChIKey is ZPSJNHYYQVROLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2/c32-23(12-16-1-4-18(5-2-16)31-15-24-27-28-31)29-13-19-6-7-20(14-29)30(19)10-9-17-3-8-21-22(11-17)26-33-25-21/h1-5,8,11,15,19-20H,6-7,9-10,12-14H2.

What are the key properties of 1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?

1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone has a molecular weight of 444.50 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 57331370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).