(11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C37H46F3N5O5S — CID 163245570

About (11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 163245570) has the molecular formula C37H46F3N5O5S and a molecular weight of 729.87 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

• Compound Name: (11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• PubChem CID: 163245570
• Molecular Formula: C37H46F3N5O5S
• Molecular Weight: 729.87 g/mol
• Exact Mass: 729.32
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• SMILES: COCCN1CCC2(CC1)CC(N1C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]1CC(C)(C)C(F)(F)F)C2
• InChI: InChI=1S/C37H46F3N5O5S/c1-24-8-6-9-25(2)32(24)30-19-31-42-34(41-30)43-51(47,48)29-11-7-10-26(18-29)33(46)45(28(23-50-31)20-35(3,4)37(38,39)40)27-21-36(22-27)12-14-44(15-13-36)16-17-49-5/h6-11,18-19,27-28H,12-17,20-23H2,1-5H3,(H,41,42,43)/t28-/m1/s1
• InChIKey: PKKWTDYOLWRKKV-MUUNZHRXSA-N
• XLogP: 6.63
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.87
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 163245570) is (11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is COCCN1CCC2(CC1)CC(N1C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]1CC(C)(C)C(F)(F)F)C2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The InChIKey is PKKWTDYOLWRKKV-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H46F3N5O5S/c1-24-8-6-9-25(2)32(24)30-19-31-42-34(41-30)43-51(47,48)29-11-7-10-26(18-29)33(46)45(28(23-50-31)20-35(3,4)37(38,39)40)27-21-36(22-27)12-14-44(15-13-36)16-17-49-5/h6-11,18-19,27-28H,12-17,20-23H2,1-5H3,(H,41,42,43)/t28-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

(11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 729.87 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 163245570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).