(11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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

C34H37F3N4O5S — CID 163245355

IUPAC(11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC(CO)C3)C1)[C@H](CC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C34H37F3N4O5S/c1-20-5-3-6-21(2)29(20)27-12-28-39-31(38-27)40-47(44,45)26-8-4-7-23(11-26)30(43)41(24-15-32(16-24)13-22(14-32)18-42)25(19-46-28)17-33(9-10-33)34(35,36)37/h3-8,11-12,22,24-25,42H,9-10,13-19H2,1-2H3,(H,38,39,40)/t22?,24?,25-,32?/m1/s1
InChIKeyVDESTLMKAFCTAK-GNYWXZKQSA-N
MW670.75 g/mol
LogP6.05
Rot. Bonds5

About (11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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

(11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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 (PubChem CID 163245355) has the molecular formula C34H37F3N4O5S and a molecular weight of 670.75 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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.

Molecular Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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
PubChem CID163245355
Molecular FormulaC34H37F3N4O5S
Molecular Weight670.75 g/mol
Exact Mass670.24
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC(CO)C3)C1)[C@H](CC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C34H37F3N4O5S/c1-20-5-3-6-21(2)29(20)27-12-28-39-31(38-27)40-47(44,45)26-8-4-7-23(11-26)30(43)41(24-15-32(16-24)13-22(14-32)18-42)25(19-46-28)17-33(9-10-33)34(35,36)37/h3-8,11-12,22,24-25,42H,9-10,13-19H2,1-2H3,(H,38,39,40)/t22?,24?,25-,32?/m1/s1
InChIKeyVDESTLMKAFCTAK-GNYWXZKQSA-N
XLogP6.05
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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 (CID 163245355) is (11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC(CO)C3)C1)[C@H](CC1(C(F)(F)F)CC1)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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?
The InChIKey is VDESTLMKAFCTAK-GNYWXZKQSA-N. The full InChI is InChI=1S/C34H37F3N4O5S/c1-20-5-3-6-21(2)29(20)27-12-28-39-31(38-27)40-47(44,45)26-8-4-7-23(11-26)30(43)41(24-15-32(16-24)13-22(14-32)18-42)25(19-46-28)17-33(9-10-33)34(35,36)37/h3-8,11-12,22,24-25,42H,9-10,13-19H2,1-2H3,(H,38,39,40)/t22?,24?,25-,32?/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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?
(11R)-6-(2,6-dimethylphenyl)-12-[6-(hydroxymethyl)spiro[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 has a molecular weight of 670.75 g/mol, XLogP of 6.05, 5 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)-12-[6-(hydroxymethyl)spiro[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 is sourced from PubChem (CID 163245355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).