9H-fluoren-9-ylmethyl 7-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C28H26N2O4 — CID 171966596

About 9H-fluoren-9-ylmethyl 7-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171966596) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 171966596
• Molecular Formula: C28H26N2O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.19
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: COc1ccncc1C1=CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H26N2O4/c1-32-27-10-11-29-14-25(27)18-12-19-15-33-16-20(13-18)30(19)28(31)34-17-26-23-8-4-2-6-21(23)22-7-3-5-9-24(22)26/h2-12,14,19-20,26H,13,15-17H2,1H3
• InChIKey: QJJBHAQEALMCGV-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 60.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171966596) is 9H-fluoren-9-ylmethyl 7-(4-methoxy-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-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is COc1ccncc1C1=CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The InChIKey is QJJBHAQEALMCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-32-27-10-11-29-14-25(27)18-12-19-15-33-16-20(13-18)30(19)28(31)34-17-26-23-8-4-2-6-21(23)22-7-3-5-9-24(22)26/h2-12,14,19-20,26H,13,15-17H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 7-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 7-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 4.90, 4 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-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171966596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).