(1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H20F4N2O4S — CID 11912434

About (1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11912434) has the molecular formula C24H20F4N2O4S and a molecular weight of 508.49 g/mol. Its IUPAC name is (1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 11912434
• Molecular Formula: C24H20F4N2O4S
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.11
• IUPAC Name: (1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C24H20F4N2O4S/c25-18-3-7-20(8-4-18)35(32,33)29-12-15-11-17(14-29)22-10-9-21(23(31)30(22)13-15)16-1-5-19(6-2-16)34-24(26,27)28/h1-10,15,17H,11-14H2/t15-,17+/m0/s1
• InChIKey: DPTKYYDPEDZFGC-DOTOQJQBSA-N
• XLogP: 4.36
• TPSA: 68.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11912434) is (1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccc(F)cc2)C1.

What is the InChIKey of (1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is DPTKYYDPEDZFGC-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H20F4N2O4S/c25-18-3-7-20(8-4-18)35(32,33)29-12-15-11-17(14-29)22-10-9-21(23(31)30(22)13-15)16-1-5-19(6-2-16)34-24(26,27)28/h1-10,15,17H,11-14H2/t15-,17+/m0/s1.

What are the key properties of (1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 508.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11912434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).