9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C28H26N2O3 — CID 171966895

About 9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171966895) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 171966895
• Molecular Formula: C28H26N2O3
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.19
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: Cc1ccc(C2=CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)nc1
• InChI: InChI=1S/C28H26N2O3/c1-18-10-11-27(29-14-18)19-12-20-15-32-16-21(13-19)30(20)28(31)33-17-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26/h2-12,14,20-21,26H,13,15-17H2,1H3
• InChIKey: PXHZQRYJHBSHFA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171966895) is 9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is Cc1ccc(C2=CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)nc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The InChIKey is PXHZQRYJHBSHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-18-10-11-27(29-14-18)19-12-20-15-32-16-21(13-19)30(20)28(31)33-17-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26/h2-12,14,20-21,26H,13,15-17H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171966895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).