9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C28H25FN2O2 — CID 171966915

About 9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171966915) has the molecular formula C28H25FN2O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• PubChem CID: 171966915
• Molecular Formula: C28H25FN2O2
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.19
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc(F)nc3)CC1CCC2
• InChI: InChI=1S/C28H25FN2O2/c29-27-13-12-18(16-30-27)19-14-20-6-5-7-21(15-19)31(20)28(32)33-17-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-4,8-14,16,20-21,26H,5-7,15,17H2
• InChIKey: WOOOUNPYGGRRIO-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171966915) is 9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc(F)nc3)CC1CCC2.

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

The InChIKey is WOOOUNPYGGRRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O2/c29-27-13-12-18(16-30-27)19-14-20-6-5-7-21(15-19)31(20)28(32)33-17-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-4,8-14,16,20-21,26H,5-7,15,17H2.

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

9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171966915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).