(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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

C33H40F3N5O4S — CID 163245403

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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(C1CC(N(C)[C@H](C)C(F)(F)F)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C33H40F3N5O4S/c1-19(2)13-26-18-45-29-17-28(30-20(3)9-7-10-21(30)4)37-32(38-29)39-46(43,44)27-12-8-11-23(14-27)31(42)41(26)25-15-24(16-25)40(6)22(5)33(34,35)36/h7-12,14,17,19,22,24-26H,13,15-16,18H2,1-6H3,(H,37,38,39)/t22-,24?,25?,26-/m1/s1
InChIKeyCLFVQWLQLGXAOV-UGTDRXCCSA-N
MW659.78 g/mol
LogP6.22
Rot. Bonds6

About (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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 163245403) has the molecular formula C33H40F3N5O4S and a molecular weight of 659.78 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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 CID163245403
Molecular FormulaC33H40F3N5O4S
Molecular Weight659.78 g/mol
Exact Mass659.28
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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(C1CC(N(C)[C@H](C)C(F)(F)F)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C33H40F3N5O4S/c1-19(2)13-26-18-45-29-17-28(30-20(3)9-7-10-21(30)4)37-32(38-29)39-46(43,44)27-12-8-11-23(14-27)31(42)41(26)25-15-24(16-25)40(6)22(5)33(34,35)36/h7-12,14,17,19,22,24-26H,13,15-16,18H2,1-6H3,(H,37,38,39)/t22-,24?,25?,26-/m1/s1
InChIKeyCLFVQWLQLGXAOV-UGTDRXCCSA-N
XLogP6.22
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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 163245403) is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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(C1CC(N(C)[C@H](C)C(F)(F)F)C1)[C@H](CC(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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 CLFVQWLQLGXAOV-UGTDRXCCSA-N. The full InChI is InChI=1S/C33H40F3N5O4S/c1-19(2)13-26-18-45-29-17-28(30-20(3)9-7-10-21(30)4)37-32(38-29)39-46(43,44)27-12-8-11-23(14-27)31(42)41(26)25-15-24(16-25)40(6)22(5)33(34,35)36/h7-12,14,17,19,22,24-26H,13,15-16,18H2,1-6H3,(H,37,38,39)/t22-,24?,25?,26-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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 659.78 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-2,2-dioxo-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 163245403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).