3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C41H49Br2FN2O4S2 — CID 162275986

About 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 162275986) has the molecular formula C41H49Br2FN2O4S2 and a molecular weight of 876.79 g/mol. Its IUPAC name is 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-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-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
• PubChem CID: 162275986
• Molecular Formula: C41H49Br2FN2O4S2
• Molecular Weight: 876.79 g/mol
• Exact Mass: 874.15
• IUPAC Name: 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-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)N1S(=O)(=O)c1ccc(F)cc1.C=C(C)CC1C2c3c(Br)cccc3C(CC2(C)C)N1S(C)(=O)=O
• InChI: InChI=1S/C23H25BrFNO2S.C18H24BrNO2S/c1-14(2)12-19-22-21-17(6-5-7-18(21)24)20(13-23(22,3)4)26(19)29(27,28)16-10-8-15(25)9-11-16;1-11(2)9-14-17-16-12(7-6-8-13(16)19)15(10-18(17,3)4)20(14)23(5,21)22/h5-11,19-20,22H,1,12-13H2,2-4H3;6-8,14-15,17H,1,9-10H2,2-5H3
• InChIKey: UNOGSACZJYNHRP-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.79
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-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-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 162275986) is 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-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-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-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-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-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)N1S(=O)(=O)c1ccc(F)cc1.C=C(C)CC1C2c3c(Br)cccc3C(CC2(C)C)N1S(C)(=O)=O.

What is the InChIKey of 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?

The InChIKey is UNOGSACZJYNHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFNO2S.C18H24BrNO2S/c1-14(2)12-19-22-21-17(6-5-7-18(21)24)20(13-23(22,3)4)26(19)29(27,28)16-10-8-15(25)9-11-16;1-11(2)9-14-17-16-12(7-6-8-13(16)19)15(10-18(17,3)4)20(14)23(5,21)22/h5-11,19-20,22H,1,12-13H2,2-4H3;6-8,14-15,17H,1,9-10H2,2-5H3.

What are the key properties of 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?

3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-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 876.79 g/mol, XLogP of 10.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-bromo-9-(4-fluorophenyl)sulfonyl-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 162275986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).