3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C24H27BrFN — CID 86305628

About 3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 86305628) has the molecular formula C24H27BrFN and a molecular weight of 428.39 g/mol. Its IUPAC name is 3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: 3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
• PubChem CID: 86305628
• Molecular Formula: C24H27BrFN
• Molecular Weight: 428.39 g/mol
• Exact Mass: 427.13
• IUPAC Name: 3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
• SMILES: C=C(C)CC1C2c3c(Br)cccc3C(CC2(C)C)N1Cc1cccc(F)c1
• InChI: InChI=1S/C24H27BrFN/c1-15(2)11-20-23-22-18(9-6-10-19(22)25)21(13-24(23,3)4)27(20)14-16-7-5-8-17(26)12-16/h5-10,12,20-21,23H,1,11,13-14H2,2-4H3
• InChIKey: FTMDWWFQMQJEKJ-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.39
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?

The IUPAC name of 3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 86305628) is 3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

What is the SMILES notation for 3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?

The canonical SMILES for 3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is C=C(C)CC1C2c3c(Br)cccc3C(CC2(C)C)N1Cc1cccc(F)c1.

What is the InChIKey of 3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?

The InChIKey is FTMDWWFQMQJEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFN/c1-15(2)11-20-23-22-18(9-6-10-19(22)25)21(13-24(23,3)4)27(20)14-16-7-5-8-17(26)12-16/h5-10,12,20-21,23H,1,11,13-14H2,2-4H3.

What are the key properties of 3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?

3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 428.39 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 86305628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).