(11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen

C36H45F3N4O4S — CID 163245074

IUPAC(11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen
SMILESCC.Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC(C)C3)C1)[C@H](CC1(C(F)(F)F)CC1)CO2.[H][H]
InChIInChI=1S/C34H37F3N4O4S.C2H6.H2/c1-20-14-32(15-20)16-24(17-32)41-25(18-33(10-11-33)34(35,36)37)19-45-28-13-27(29-21(2)6-4-7-22(29)3)38-31(39-28)40-46(43,44)26-9-5-8-23(12-26)30(41)42;1-2;/h4-9,12-13,20,24-25H,10-11,14-19H2,1-3H3,(H,38,39,40);1-2H3;1H/t20?,24?,25-,32?;;/m1../s1
InChIKeyXWNCWKKTBVKXOJ-HOILLAFDSA-N
MW686.84 g/mol
LogP8.35
Rot. Bonds4

About (11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen

(11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen (PubChem CID 163245074) has the molecular formula C36H45F3N4O4S and a molecular weight of 686.84 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen.

Molecular Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen
PubChem CID163245074
Molecular FormulaC36H45F3N4O4S
Molecular Weight686.84 g/mol
Exact Mass686.31
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen
SMILESCC.Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC(C)C3)C1)[C@H](CC1(C(F)(F)F)CC1)CO2.[H][H]
InChIInChI=1S/C34H37F3N4O4S.C2H6.H2/c1-20-14-32(15-20)16-24(17-32)41-25(18-33(10-11-33)34(35,36)37)19-45-28-13-27(29-21(2)6-4-7-22(29)3)38-31(39-28)40-46(43,44)26-9-5-8-23(12-26)30(41)42;1-2;/h4-9,12-13,20,24-25H,10-11,14-19H2,1-3H3,(H,38,39,40);1-2H3;1H/t20?,24?,25-,32?;;/m1../s1
InChIKeyXWNCWKKTBVKXOJ-HOILLAFDSA-N
XLogP8.35
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen (CID 163245074) is (11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen is CC.Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC(C)C3)C1)[C@H](CC1(C(F)(F)F)CC1)CO2.[H][H].
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen?
The InChIKey is XWNCWKKTBVKXOJ-HOILLAFDSA-N. The full InChI is InChI=1S/C34H37F3N4O4S.C2H6.H2/c1-20-14-32(15-20)16-24(17-32)41-25(18-33(10-11-33)34(35,36)37)19-45-28-13-27(29-21(2)6-4-7-22(29)3)38-31(39-28)40-46(43,44)26-9-5-8-23(12-26)30(41)42;1-2;/h4-9,12-13,20,24-25H,10-11,14-19H2,1-3H3,(H,38,39,40);1-2H3;1H/t20?,24?,25-,32?;;/m1../s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen?
(11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen has a molecular weight of 686.84 g/mol, XLogP of 8.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-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;ethane;molecular hydrogen is sourced from PubChem (CID 163245074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).