(11R)-6-(2,6-dimethylphenyl)-12-[1-(1-methylcyclobutyl)propan-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

C34H39F3N4O4S — CID 163245430

IUPAC(11R)-6-(2,6-dimethylphenyl)-12-[1-(1-methylcyclobutyl)propan-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(C(C)CC1(C)CCC1)[C@H](CC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C34H39F3N4O4S/c1-21-8-5-9-22(2)29(21)27-17-28-39-31(38-27)40-46(43,44)26-11-6-10-24(16-26)30(42)41(23(3)18-32(4)12-7-13-32)25(20-45-28)19-33(14-15-33)34(35,36)37/h5-6,8-11,16-17,23,25H,7,12-15,18-20H2,1-4H3,(H,38,39,40)/t23?,25-/m1/s1
InChIKeyTWKKCGXMZQBJPG-XSWBTSGESA-N
MW656.77 g/mol
LogP7.47
Rot. Bonds6

About (11R)-6-(2,6-dimethylphenyl)-12-[1-(1-methylcyclobutyl)propan-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-[1-(1-methylcyclobutyl)propan-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 163245430) has the molecular formula C34H39F3N4O4S and a molecular weight of 656.77 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[1-(1-methylcyclobutyl)propan-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-[1-(1-methylcyclobutyl)propan-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 CID163245430
Molecular FormulaC34H39F3N4O4S
Molecular Weight656.77 g/mol
Exact Mass656.26
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-12-[1-(1-methylcyclobutyl)propan-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(C(C)CC1(C)CCC1)[C@H](CC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C34H39F3N4O4S/c1-21-8-5-9-22(2)29(21)27-17-28-39-31(38-27)40-46(43,44)26-11-6-10-24(16-26)30(42)41(23(3)18-32(4)12-7-13-32)25(20-45-28)19-33(14-15-33)34(35,36)37/h5-6,8-11,16-17,23,25H,7,12-15,18-20H2,1-4H3,(H,38,39,40)/t23?,25-/m1/s1
InChIKeyTWKKCGXMZQBJPG-XSWBTSGESA-N
XLogP7.47
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R)-6-(2,6-dimethylphenyl)-12-[1-(1-methylcyclobutyl)propan-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-[1-(1-methylcyclobutyl)propan-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-[1-(1-methylcyclobutyl)propan-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 163245430) is (11R)-6-(2,6-dimethylphenyl)-12-[1-(1-methylcyclobutyl)propan-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-[1-(1-methylcyclobutyl)propan-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-[1-(1-methylcyclobutyl)propan-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(C(C)CC1(C)CCC1)[C@H](CC1(C(F)(F)F)CC1)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[1-(1-methylcyclobutyl)propan-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 TWKKCGXMZQBJPG-XSWBTSGESA-N. The full InChI is InChI=1S/C34H39F3N4O4S/c1-21-8-5-9-22(2)29(21)27-17-28-39-31(38-27)40-46(43,44)26-11-6-10-24(16-26)30(42)41(23(3)18-32(4)12-7-13-32)25(20-45-28)19-33(14-15-33)34(35,36)37/h5-6,8-11,16-17,23,25H,7,12-15,18-20H2,1-4H3,(H,38,39,40)/t23?,25-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[1-(1-methylcyclobutyl)propan-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-[1-(1-methylcyclobutyl)propan-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 656.77 g/mol, XLogP of 7.47, 6 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-[1-(1-methylcyclobutyl)propan-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 163245430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).