3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride

C62H82Cl2F6N10O10S4 — CID 158653143

About 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride

3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride (PubChem CID 158653143) has the molecular formula C62H82Cl2F6N10O10S4 and a molecular weight of 1440.56 g/mol. Its IUPAC name is 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride.

Molecular Properties

• Compound Name: 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride
• PubChem CID: 158653143
• Molecular Formula: C62H82Cl2F6N10O10S4
• Molecular Weight: 1440.56 g/mol
• Exact Mass: 1438.44
• IUPAC Name: 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride
• SMILES: CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(=O)O)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(N)=O)CC4)CC1.CO.COC(=O)C(F)(F)C[C@H]1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.O=S(Cl)Cl
• InChI: InChI=1S/C21H27F2N3O3S.C20H26F2N4O2S.C20H25F2N3O3S.CH4O.Cl2OS/c1-26(2)13-5-7-14(8-6-13)29-18-17-16-12(10-21(22,23)20(27)28-3)4-9-15(16)30-19(17)25-11-24-18;1-26(2)12-4-6-13(7-5-12)28-17-16-15-11(9-20(21,22)19(23)27)3-8-14(15)29-18(16)25-10-24-17;1-25(2)12-4-6-13(7-5-12)28-17-16-15-11(9-20(21,22)19(26)27)3-8-14(15)29-18(16)24-10-23-17;1-2;1-4(2)3/h11-14H,4-10H2,1-3H3;10-13H,3-9H2,1-2H3,(H2,23,27);10-13H,3-9H2,1-2H3,(H,26,27);2H,1H3;/t12-,13?,14?;2*11-,12?,13?;;/m111../s1
• InChIKey: IBUKYQJUPGNEQG-ZQZJGTLXSA-N
• XLogP: 12.39
• TPSA: 258.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1440.56
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride?

The IUPAC name of 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride (CID 158653143) is 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride.

What is the SMILES notation for 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride?

The canonical SMILES for 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride is CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(=O)O)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(N)=O)CC4)CC1.CO.COC(=O)C(F)(F)C[C@H]1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.O=S(Cl)Cl.

What is the InChIKey of 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride?

The InChIKey is IBUKYQJUPGNEQG-ZQZJGTLXSA-N. The full InChI is InChI=1S/C21H27F2N3O3S.C20H26F2N4O2S.C20H25F2N3O3S.CH4O.Cl2OS/c1-26(2)13-5-7-14(8-6-13)29-18-17-16-12(10-21(22,23)20(27)28-3)4-9-15(16)30-19(17)25-11-24-18;1-26(2)12-4-6-13(7-5-12)28-17-16-15-11(9-20(21,22)19(23)27)3-8-14(15)29-18(16)25-10-24-17;1-25(2)12-4-6-13(7-5-12)28-17-16-15-11(9-20(21,22)19(26)27)3-8-14(15)29-18(16)24-10-23-17;1-2;1-4(2)3/h11-14H,4-10H2,1-3H3;10-13H,3-9H2,1-2H3,(H2,23,27);10-13H,3-9H2,1-2H3,(H,26,27);2H,1H3;/t12-,13?,14?;2*11-,12?,13?;;/m111../s1.

What are the key properties of 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride?

3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride has a molecular weight of 1440.56 g/mol, XLogP of 12.39, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride is sourced from PubChem (CID 158653143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).