(11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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

C34H36F2N6O5S — CID 163244683

About (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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 163244683) has the molecular formula C34H36F2N6O5S and a molecular weight of 678.76 g/mol. Its IUPAC name is (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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: 163244683
• Molecular Formula: C34H36F2N6O5S
• Molecular Weight: 678.76 g/mol
• Exact Mass: 678.24
• IUPAC Name: (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(OC3CC(F)(F)C3)cn1)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C34H36F2N6O5S/c1-20(2)11-24-19-46-30-13-28(31-21(3)7-5-8-22(31)4)39-33(40-30)41-48(44,45)27-10-6-9-23(12-27)32(43)42(24)18-29-37-16-26(17-38-29)47-25-14-34(35,36)15-25/h5-10,12-13,16-17,20,24-25H,11,14-15,18-19H2,1-4H3,(H,39,40,41)/t24-/m1/s1
• InChIKey: UCUSWISZUDGFHX-XMMPIXPASA-N
• XLogP: 5.98
• TPSA: 136.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.76
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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 163244683) is (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(OC3CC(F)(F)C3)cn1)[C@H](CC(C)C)CO2.

What is the InChIKey of (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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 UCUSWISZUDGFHX-XMMPIXPASA-N. The full InChI is InChI=1S/C34H36F2N6O5S/c1-20(2)11-24-19-46-30-13-28(31-21(3)7-5-8-22(31)4)39-33(40-30)41-48(44,45)27-10-6-9-23(12-27)32(43)42(24)18-29-37-16-26(17-38-29)47-25-14-34(35,36)15-25/h5-10,12-13,16-17,20,24-25H,11,14-15,18-19H2,1-4H3,(H,39,40,41)/t24-/m1/s1.

What are the key properties of (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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 678.76 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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 163244683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).