(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one

C36H42FN5O4S — CID 163242660

IUPAC(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(OC(C)C)cc1F)[C@H](CC(C)(C)C)CC2
InChIInChI=1S/C36H42FN5O4S/c1-22(2)46-28-18-30(37)32(38-20-28)21-42-27(19-36(5,6)7)15-14-26-17-31(33-23(3)10-8-11-24(33)4)40-35(39-26)41-47(44,45)29-13-9-12-25(16-29)34(42)43/h8-13,16-18,20,22,27H,14-15,19,21H2,1-7H3,(H,39,40,41)/t27-/m0/s1
InChIKeyZMZKJWUXDWWWFD-MHZLTWQESA-N
MW659.83 g/mol
LogP7.28
Rot. Bonds6

About (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one

(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one (PubChem CID 163242660) has the molecular formula C36H42FN5O4S and a molecular weight of 659.83 g/mol. Its IUPAC name is (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one.

Molecular Properties

Compound Name(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one
PubChem CID163242660
Molecular FormulaC36H42FN5O4S
Molecular Weight659.83 g/mol
Exact Mass659.29
IUPAC Name(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(OC(C)C)cc1F)[C@H](CC(C)(C)C)CC2
InChIInChI=1S/C36H42FN5O4S/c1-22(2)46-28-18-30(37)32(38-20-28)21-42-27(19-36(5,6)7)15-14-26-17-31(33-23(3)10-8-11-24(33)4)40-35(39-26)41-47(44,45)29-13-9-12-25(16-29)34(42)43/h8-13,16-18,20,22,27H,14-15,19,21H2,1-7H3,(H,39,40,41)/t27-/m0/s1
InChIKeyZMZKJWUXDWWWFD-MHZLTWQESA-N
XLogP7.28
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one 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 (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one?
The IUPAC name of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one (CID 163242660) is (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one.
What is the SMILES notation for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one?
The canonical SMILES for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(OC(C)C)cc1F)[C@H](CC(C)(C)C)CC2.
What is the InChIKey of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one?
The InChIKey is ZMZKJWUXDWWWFD-MHZLTWQESA-N. The full InChI is InChI=1S/C36H42FN5O4S/c1-22(2)46-28-18-30(37)32(38-20-28)21-42-27(19-36(5,6)7)15-14-26-17-31(33-23(3)10-8-11-24(33)4)40-35(39-26)41-47(44,45)29-13-9-12-25(16-29)34(42)43/h8-13,16-18,20,22,27H,14-15,19,21H2,1-7H3,(H,39,40,41)/t27-/m0/s1.
What are the key properties of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one?
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one has a molecular weight of 659.83 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one is sourced from PubChem (CID 163242660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).