(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine

C36H46F3N5O4S — CID 163245516

About (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine

(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine (PubChem CID 163245516) has the molecular formula C36H46F3N5O4S and a molecular weight of 701.86 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine.

Molecular Properties

• Compound Name: (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine
• PubChem CID: 163245516
• Molecular Formula: C36H46F3N5O4S
• Molecular Weight: 701.86 g/mol
• Exact Mass: 701.32
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine
• SMILES: CC(C)N.Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CCC3)C1)[C@H](CC1(C(F)(F)F)CC1)CO2.[H][H]
• InChI: InChI=1S/C33H35F3N4O4S.C3H9N.H2/c1-20-6-3-7-21(2)28(20)26-15-27-38-30(37-26)39-45(42,43)25-9-4-8-22(14-25)29(41)40(23-16-31(17-23)10-5-11-31)24(19-44-27)18-32(12-13-32)33(34,35)36;1-3(2)4;/h3-4,6-9,14-15,23-24H,5,10-13,16-19H2,1-2H3,(H,37,38,39);3H,4H2,1-2H3;1H/t24-;;/m1../s1
• InChIKey: JWBRSDDWXAZFKN-PPLJNSMQSA-N
• XLogP: 7.43
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.86
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine?

The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine (CID 163245516) is (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine.

What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine?

The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine is CC(C)N.Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CCC3)C1)[C@H](CC1(C(F)(F)F)CC1)CO2.[H][H].

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine?

The InChIKey is JWBRSDDWXAZFKN-PPLJNSMQSA-N. The full InChI is InChI=1S/C33H35F3N4O4S.C3H9N.H2/c1-20-6-3-7-21(2)28(20)26-15-27-38-30(37-26)39-45(42,43)25-9-4-8-22(14-25)29(41)40(23-16-31(17-23)10-5-11-31)24(19-44-27)18-32(12-13-32)33(34,35)36;1-3(2)4;/h3-4,6-9,14-15,23-24H,5,10-13,16-19H2,1-2H3,(H,37,38,39);3H,4H2,1-2H3;1H/t24-;;/m1../s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine?

(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine has a molecular weight of 701.86 g/mol, XLogP of 7.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 hydrogen;propan-2-amine is sourced from PubChem (CID 163245516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).