9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C28H23N3O3 — CID 171966251

About 9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171966251) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 171966251
• Molecular Formula: C28H23N3O3
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.17
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: N#Cc1ccc(C2=CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cn1
• InChI: InChI=1S/C28H23N3O3/c29-13-20-10-9-18(14-30-20)19-11-21-15-33-16-22(12-19)31(21)28(32)34-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-11,14,21-22,27H,12,15-17H2
• InChIKey: VYDHNUYYPJDFJT-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 75.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171966251) is 9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is N#Cc1ccc(C2=CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cn1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The InChIKey is VYDHNUYYPJDFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c29-13-20-10-9-18(14-30-20)19-11-21-15-33-16-22(12-19)31(21)28(32)34-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-11,14,21-22,27H,12,15-17H2.

What are the key properties of 9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 4.76, 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 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171966251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).