(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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

C39H50F3N5O5S — CID 163245571

IUPAC(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CCN(CCOC(C)C)CC3)C1)[C@H](CC1(C(F)(F)F)CC1)CO2.[H][H]
InChIInChI=1S/C39H48F3N5O5S.H2/c1-25(2)51-18-17-46-15-13-37(14-16-46)21-29(22-37)47-30(23-38(11-12-38)39(40,41)42)24-52-33-20-32(34-26(3)7-5-8-27(34)4)43-36(44-33)45-53(49,50)31-10-6-9-28(19-31)35(47)48;/h5-10,19-20,25,29-30H,11-18,21-24H2,1-4H3,(H,43,44,45);1H/t30-;/m1./s1
InChIKeyXCDLWHAAUNTLEB-VNUFCWELSA-N
MW757.92 g/mol
LogP7.41
Rot. Bonds8

About (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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

(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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 (PubChem CID 163245571) has the molecular formula C39H50F3N5O5S and a molecular weight of 757.92 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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.

Molecular Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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
PubChem CID163245571
Molecular FormulaC39H50F3N5O5S
Molecular Weight757.92 g/mol
Exact Mass757.35
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CCN(CCOC(C)C)CC3)C1)[C@H](CC1(C(F)(F)F)CC1)CO2.[H][H]
InChIInChI=1S/C39H48F3N5O5S.H2/c1-25(2)51-18-17-46-15-13-37(14-16-46)21-29(22-37)47-30(23-38(11-12-38)39(40,41)42)24-52-33-20-32(34-26(3)7-5-8-27(34)4)43-36(44-33)45-53(49,50)31-10-6-9-28(19-31)35(47)48;/h5-10,19-20,25,29-30H,11-18,21-24H2,1-4H3,(H,43,44,45);1H/t30-;/m1./s1
InChIKeyXCDLWHAAUNTLEB-VNUFCWELSA-N
XLogP7.41
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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 (CID 163245571) is (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CCN(CCOC(C)C)CC3)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-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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?
The InChIKey is XCDLWHAAUNTLEB-VNUFCWELSA-N. The full InChI is InChI=1S/C39H48F3N5O5S.H2/c1-25(2)51-18-17-46-15-13-37(14-16-46)21-29(22-37)47-30(23-38(11-12-38)39(40,41)42)24-52-33-20-32(34-26(3)7-5-8-27(34)4)43-36(44-33)45-53(49,50)31-10-6-9-28(19-31)35(47)48;/h5-10,19-20,25,29-30H,11-18,21-24H2,1-4H3,(H,43,44,45);1H/t30-;/m1./s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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?
(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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 has a molecular weight of 757.92 g/mol, XLogP of 7.41, 8 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)-2,2-dioxo-12-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-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 is sourced from PubChem (CID 163245571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).