3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

C192H232ClF5N16O20S — CID 160759608

IUPAC3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)C1COc2ccc(F)c(C3CC3)c21.CC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)C1COc2cccc(C3CC3)c21.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)C1COc2ccc(F)c(C3CC3)c21.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)C1COc2cccc(C3CC3)c21.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1[nH]nc2cccc(-c3ccc(F)s3)c12.COc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1F.COc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1Cl.COc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1F
InChIInChI=1S/C25H29FN2O2.C25H30N2O2.C24H26FN3O2S.C24H28FN3O2.C24H30FNO3.C24H31NO3.C23H29ClN2O3.C23H29FN2O3/c1-14(19-12-30-21-5-4-20(26)23(24(19)21)16-2-3-16)6-22(29)28-17-7-15-8-18(28)11-25(9-15,10-17)13-27;1-15(21-13-29-22-4-2-3-20(24(21)22)17-5-6-17)7-23(28)27-18-8-16-9-19(27)12-25(10-16,11-18)14-26;1-13(7-21(29)28-15-8-14-9-16(28)12-24(30,10-14)11-15)23-22-17(19-5-6-20(25)31-19)3-2-4-18(22)26-27-23;1-14(17-11-27-18-4-5-19(30-3)22(25)21(17)18)6-20(29)28-15-7-23(2)8-16(28)10-24(9-15,12-23)13-26;1-13(18-12-29-20-5-4-19(25)22(23(18)20)15-2-3-15)6-21(27)26-16-7-14-8-17(26)11-24(28,9-14)10-16;1-14(20-13-28-21-4-2-3-19(23(20)21)16-5-6-16)7-22(26)25-17-8-15-9-18(25)12-24(27,10-15)11-17;2*1-13(16-11-25-17-4-5-18(29-3)21(24)20(16)17)6-19(27)26-14-7-22(2)8-15(26)10-23(28,9-14)12-22/h4-5,14-19H,2-3,6-12H2,1H3;2-4,15-19,21H,5-13H2,1H3;2-6,13-16,30H,7-12H2,1H3,(H,26,27);4-5,11,14-16,27H,6-10,12H2,1-3H3;4-5,13-18,28H,2-3,6-12H2,1H3;2-4,14-18,20,27H,5-13H2,1H3;2*4-5,11,13-15,25,28H,6-10,12H2,1-3H3
InChIKeyRXWQZKKZHDTXCZ-UHFFFAOYSA-N
MW3246.57 g/mol
LogP36.15
Rot. Bonds32

About 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (PubChem CID 160759608) has the molecular formula C192H232ClF5N16O20S and a molecular weight of 3246.57 g/mol. Its IUPAC name is 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
PubChem CID160759608
Molecular FormulaC192H232ClF5N16O20S
Molecular Weight3246.57 g/mol
Exact Mass3243.70
IUPAC Name3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)C1COc2ccc(F)c(C3CC3)c21.CC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)C1COc2cccc(C3CC3)c21.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)C1COc2ccc(F)c(C3CC3)c21.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)C1COc2cccc(C3CC3)c21.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1[nH]nc2cccc(-c3ccc(F)s3)c12.COc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1F.COc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1Cl.COc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1F
InChIInChI=1S/C25H29FN2O2.C25H30N2O2.C24H26FN3O2S.C24H28FN3O2.C24H30FNO3.C24H31NO3.C23H29ClN2O3.C23H29FN2O3/c1-14(19-12-30-21-5-4-20(26)23(24(19)21)16-2-3-16)6-22(29)28-17-7-15-8-18(28)11-25(9-15,10-17)13-27;1-15(21-13-29-22-4-2-3-20(24(21)22)17-5-6-17)7-23(28)27-18-8-16-9-19(27)12-25(10-16,11-18)14-26;1-13(7-21(29)28-15-8-14-9-16(28)12-24(30,10-14)11-15)23-22-17(19-5-6-20(25)31-19)3-2-4-18(22)26-27-23;1-14(17-11-27-18-4-5-19(30-3)22(25)21(17)18)6-20(29)28-15-7-23(2)8-16(28)10-24(9-15,12-23)13-26;1-13(18-12-29-20-5-4-19(25)22(23(18)20)15-2-3-15)6-21(27)26-16-7-14-8-17(26)11-24(28,9-14)10-16;1-14(20-13-28-21-4-2-3-19(23(20)21)16-5-6-16)7-22(26)25-17-8-15-9-18(25)12-24(27,10-15)11-17;2*1-13(16-11-25-17-4-5-18(29-3)21(24)20(16)17)6-19(27)26-14-7-22(2)8-15(26)10-23(28,9-14)12-22/h4-5,14-19H,2-3,6-12H2,1H3;2-4,15-19,21H,5-13H2,1H3;2-6,13-16,30H,7-12H2,1H3,(H,26,27);4-5,11,14-16,27H,6-10,12H2,1-3H3;4-5,13-18,28H,2-3,6-12H2,1H3;2-4,14-18,20,27H,5-13H2,1H3;2*4-5,11,13-15,25,28H,6-10,12H2,1-3H3
InChIKeyRXWQZKKZHDTXCZ-UHFFFAOYSA-N
XLogP36.15
TPSA475.66 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003246.57
LogP ≤ 536.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Analyze 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The IUPAC name of 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (CID 160759608) is 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.
What is the SMILES notation for 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The canonical SMILES for 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is CC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)C1COc2ccc(F)c(C3CC3)c21.CC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)C1COc2cccc(C3CC3)c21.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)C1COc2ccc(F)c(C3CC3)c21.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)C1COc2cccc(C3CC3)c21.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1[nH]nc2cccc(-c3ccc(F)s3)c12.COc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1F.COc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1Cl.COc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1F.
What is the InChIKey of 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The InChIKey is RXWQZKKZHDTXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O2.C25H30N2O2.C24H26FN3O2S.C24H28FN3O2.C24H30FNO3.C24H31NO3.C23H29ClN2O3.C23H29FN2O3/c1-14(19-12-30-21-5-4-20(26)23(24(19)21)16-2-3-16)6-22(29)28-17-7-15-8-18(28)11-25(9-15,10-17)13-27;1-15(21-13-29-22-4-2-3-20(24(21)22)17-5-6-17)7-23(28)27-18-8-16-9-19(27)12-25(10-16,11-18)14-26;1-13(7-21(29)28-15-8-14-9-16(28)12-24(30,10-14)11-15)23-22-17(19-5-6-20(25)31-19)3-2-4-18(22)26-27-23;1-14(17-11-27-18-4-5-19(30-3)22(25)21(17)18)6-20(29)28-15-7-23(2)8-16(28)10-24(9-15,12-23)13-26;1-13(18-12-29-20-5-4-19(25)22(23(18)20)15-2-3-15)6-21(27)26-16-7-14-8-17(26)11-24(28,9-14)10-16;1-14(20-13-28-21-4-2-3-19(23(20)21)16-5-6-16)7-22(26)25-17-8-15-9-18(25)12-24(27,10-15)11-17;2*1-13(16-11-25-17-4-5-18(29-3)21(24)20(16)17)6-19(27)26-14-7-22(2)8-15(26)10-23(28,9-14)12-22/h4-5,14-19H,2-3,6-12H2,1H3;2-4,15-19,21H,5-13H2,1H3;2-6,13-16,30H,7-12H2,1H3,(H,26,27);4-5,11,14-16,27H,6-10,12H2,1-3H3;4-5,13-18,28H,2-3,6-12H2,1H3;2-4,14-18,20,27H,5-13H2,1H3;2*4-5,11,13-15,25,28H,6-10,12H2,1-3H3.
What are the key properties of 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one has a molecular weight of 3246.57 g/mol, XLogP of 36.15, 32 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-cyclopropyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is sourced from PubChem (CID 160759608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).