1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one

C134H154ClF4N13O8S2 — CID 159903146

About 1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one

1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one (PubChem CID 159903146) has the molecular formula C134H154ClF4N13O8S2 and a molecular weight of 2250.37 g/mol. Its IUPAC name is 1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one
• PubChem CID: 159903146
• Molecular Formula: C134H154ClF4N13O8S2
• Molecular Weight: 2250.37 g/mol
• Exact Mass: 2248.11
• IUPAC Name: 1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one
• SMILES: CC(CC(=O)N1C2CC3CC(C2)CC1C3)c1nc2ccccc2s1.CC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(F)(C3)C2)c1nc2ccccc2s1.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(C3CC3)c12.Cc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(F)(C5)C4)c12.O=C(CC(c1ccc(F)cc1)c1c[nH]c2cccc(F)c12)N1C2CC3CC1CC(O)(C3)C2
• InChI: InChI=1S/C26H26F2N2O2.C24H30N2O2.C22H24ClN3O.C22H27FN2O.C20H23FN2OS.C20H24N2OS/c27-17-6-4-16(5-7-17)20(21-14-29-23-3-1-2-22(28)25(21)23)10-24(31)30-18-8-15-9-19(30)13-26(32,11-15)12-18;1-14(20-13-25-21-4-2-3-19(23(20)21)16-5-6-16)7-22(27)26-17-8-15-9-18(26)12-24(28,10-15)11-17;1-13(17-11-25-19-4-2-3-18(23)21(17)19)5-20(27)26-15-6-14-7-16(26)10-22(8-14,9-15)12-24;1-13-4-3-5-19-21(13)18(12-24-19)14(2)6-20(26)25-16-7-15-8-17(25)11-22(23,9-15)10-16;1-12(19-22-16-4-2-3-5-17(16)25-19)6-18(24)23-14-7-13-8-15(23)11-20(21,9-13)10-14;1-12(20-21-17-4-2-3-5-18(17)24-20)6-19(23)22-15-8-13-7-14(10-15)11-16(22)9-13/h1-7,14-15,18-20,29,32H,8-13H2;2-4,13-18,25,28H,5-12H2,1H3;2-4,11,13-16,25H,5-10H2,1H3;3-5,12,14-17,24H,6-11H2,1-2H3;2-5,12-15H,6-11H2,1H3;2-5,12-16H,6-11H2,1H3
• InChIKey: NWFIQGYRCNNJAE-UHFFFAOYSA-N
• XLogP: 28.42
• TPSA: 275.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2250.37
LogP ≤ 5	28.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one?

The IUPAC name of 1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one (CID 159903146) is 1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one.

What is the SMILES notation for 1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one?

The canonical SMILES for 1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one is CC(CC(=O)N1C2CC3CC(C2)CC1C3)c1nc2ccccc2s1.CC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(F)(C3)C2)c1nc2ccccc2s1.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(C3CC3)c12.Cc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(F)(C5)C4)c12.O=C(CC(c1ccc(F)cc1)c1c[nH]c2cccc(F)c12)N1C2CC3CC1CC(O)(C3)C2.

What is the InChIKey of 1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one?

The InChIKey is NWFIQGYRCNNJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2.C24H30N2O2.C22H24ClN3O.C22H27FN2O.C20H23FN2OS.C20H24N2OS/c27-17-6-4-16(5-7-17)20(21-14-29-23-3-1-2-22(28)25(21)23)10-24(31)30-18-8-15-9-19(30)13-26(32,11-15)12-18;1-14(20-13-25-21-4-2-3-19(23(20)21)16-5-6-16)7-22(27)26-17-8-15-9-18(26)12-24(28,10-15)11-17;1-13(17-11-25-19-4-2-3-18(23)21(17)19)5-20(27)26-15-6-14-7-16(26)10-22(8-14,9-15)12-24;1-13-4-3-5-19-21(13)18(12-24-19)14(2)6-20(26)25-16-7-15-8-17(25)11-22(23,9-15)10-16;1-12(19-22-16-4-2-3-5-17(16)25-19)6-18(24)23-14-7-13-8-15(23)11-20(21,9-13)10-14;1-12(20-21-17-4-2-3-5-18(17)24-20)6-19(23)22-15-8-13-7-14(10-15)11-16(22)9-13/h1-7,14-15,18-20,29,32H,8-13H2;2-4,13-18,25,28H,5-12H2,1H3;2-4,11,13-16,25H,5-10H2,1H3;3-5,12,14-17,24H,6-11H2,1-2H3;2-5,12-15H,6-11H2,1H3;2-5,12-16H,6-11H2,1H3.

What are the key properties of 1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one?

1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one has a molecular weight of 2250.37 g/mol, XLogP of 28.42, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1,3-benzothiazol-2-yl)butan-1-one;3-(1,3-benzothiazol-2-yl)-1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5-fluoro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one;3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one is sourced from PubChem (CID 159903146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).