(11R)-6-(2,6-dimethylphenyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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

C36H42FN7O4S — CID 170418033

About (11R)-6-(2,6-dimethylphenyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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 170418033) has the molecular formula C36H42FN7O4S and a molecular weight of 687.84 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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: 170418033
• Molecular Formula: C36H42FN7O4S
• Molecular Weight: 687.84 g/mol
• Exact Mass: 687.30
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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
• SMILES: Cc1cccc(C)c1-c1nc2nc(c1F)OC[C@@H](CC(C)C)N(Cc1ncc(N3CCC(C)(C)C3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2
• InChI: InChI=1S/C36H42FN7O4S/c1-22(2)15-26-20-48-33-31(37)32(30-23(3)9-7-10-24(30)4)40-35(41-33)42-49(46,47)28-12-8-11-25(16-28)34(45)44(26)19-29-38-17-27(18-39-29)43-14-13-36(5,6)21-43/h7-12,16-18,22,26H,13-15,19-21H2,1-6H3,(H,40,41,42)/t26-/m1/s1
• InChIKey: REZFMBYWDMZVSI-AREMUKBSSA-N
• XLogP: 6.18
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.84
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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 170418033) is (11R)-6-(2,6-dimethylphenyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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-c1nc2nc(c1F)OC[C@@H](CC(C)C)N(Cc1ncc(N3CCC(C)(C)C3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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 REZFMBYWDMZVSI-AREMUKBSSA-N. The full InChI is InChI=1S/C36H42FN7O4S/c1-22(2)15-26-20-48-33-31(37)32(30-23(3)9-7-10-24(30)4)40-35(41-33)42-49(46,47)28-12-8-11-25(16-28)34(45)44(26)19-29-38-17-27(18-39-29)43-14-13-36(5,6)21-43/h7-12,16-18,22,26H,13-15,19-21H2,1-6H3,(H,40,41,42)/t26-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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 687.84 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-11-(2-methylpropyl)-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 170418033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).