(11R)-6-(2,6-dimethylphenyl)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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

C36H46FN5O5S — CID 170417458

About (11R)-6-(2,6-dimethylphenyl)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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 170417458) has the molecular formula C36H46FN5O5S and a molecular weight of 679.86 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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: 170417458
• Molecular Formula: C36H46FN5O5S
• Molecular Weight: 679.86 g/mol
• Exact Mass: 679.32
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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(c(F)c(-c4c(C)cccc4C)n3)OC[C@H]1CC(C)C)C2
• InChI: InChI=1S/C36H46FN5O5S/c1-23(2)18-27-22-47-33-31(37)32(30-24(3)8-6-9-25(30)4)38-35(39-33)40-48(44,45)29-11-7-10-26(19-29)34(43)42(27)28-20-36(21-28)12-14-41(15-13-36)16-17-46-5/h6-11,19,23,27-28H,12-18,20-22H2,1-5H3,(H,38,39,40)/t27-/m1/s1
• InChIKey: PSSWFGFFZPJKHM-HHHXNRCGSA-N
• XLogP: 5.84
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.86
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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 170417458) is (11R)-6-(2,6-dimethylphenyl)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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(c(F)c(-c4c(C)cccc4C)n3)OC[C@H]1CC(C)C)C2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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 PSSWFGFFZPJKHM-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H46FN5O5S/c1-23(2)18-27-22-47-33-31(37)32(30-24(3)8-6-9-25(30)4)38-35(39-33)40-48(44,45)29-11-7-10-26(19-29)34(43)42(27)28-20-36(21-28)12-14-41(15-13-36)16-17-46-5/h6-11,19,23,27-28H,12-18,20-22H2,1-5H3,(H,38,39,40)/t27-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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 679.86 g/mol, XLogP of 5.84, 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)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-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 170417458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).