benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

C25H22FNO2 — CID 122577983

About benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (PubChem CID 122577983) has the molecular formula C25H22FNO2 and a molecular weight of 387.45 g/mol. Its IUPAC name is benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

• Compound Name: benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
• PubChem CID: 122577983
• Molecular Formula: C25H22FNO2
• Molecular Weight: 387.45 g/mol
• Exact Mass: 387.16
• IUPAC Name: benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
• SMILES: O=C(OCc1ccccc1)N1CCC2C[C@@H]1c1ccc(-c3cccc(F)c3)cc12
• InChI: InChI=1S/C25H22FNO2/c26-21-8-4-7-18(13-21)19-9-10-22-23(14-19)20-11-12-27(24(22)15-20)25(28)29-16-17-5-2-1-3-6-17/h1-10,13-14,20,24H,11-12,15-16H2/t20?,24-/m1/s1
• InChIKey: HCAOFAGHTZZYGP-PIFIWZBESA-N
• XLogP: 6.06
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.45
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The IUPAC name of benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (CID 122577983) is benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

What is the SMILES notation for benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The canonical SMILES for benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is O=C(OCc1ccccc1)N1CCC2C[C@@H]1c1ccc(-c3cccc(F)c3)cc12.

What is the InChIKey of benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The InChIKey is HCAOFAGHTZZYGP-PIFIWZBESA-N. The full InChI is InChI=1S/C25H22FNO2/c26-21-8-4-7-18(13-21)19-9-10-22-23(14-19)20-11-12-27(24(22)15-20)25(28)29-16-17-5-2-1-3-6-17/h1-10,13-14,20,24H,11-12,15-16H2/t20?,24-/m1/s1.

What are the key properties of benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 387.45 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 122577983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).