9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C28H23N3O3 — CID 171966646

About 9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171966646) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 171966646
• Molecular Formula: C28H23N3O3
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.17
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc4nonc4c3)CC1CC2
• InChI: InChI=1S/C28H23N3O3/c32-28(33-16-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25)31-19-10-11-20(31)14-18(13-19)17-9-12-26-27(15-17)30-34-29-26/h1-9,12-13,15,19-20,25H,10-11,14,16H2
• InChIKey: DBNSYCGKLRFHLH-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171966646) is 9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc4nonc4c3)CC1CC2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is DBNSYCGKLRFHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c32-28(33-16-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25)31-19-10-11-20(31)14-18(13-19)17-9-12-26-27(15-17)30-34-29-26/h1-9,12-13,15,19-20,25H,10-11,14,16H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171966646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).