10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C175H199FN26O10S — CID 159139662

IUPAC10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC(C)n1nc2c3c(cccc31)C(=O)N(C1CN3CCC1CC3)CC2.CN1C2CCCC1CC(N1CCc3cn(C)c4cccc(c34)C1=O)C2.Cn1cc2c3c(cccc31)C(=O)N(C1CN3CCC1CC3)CC2.O=C1c2cccc3[nH]cc(c23)CCN1C1CN2CCC1CC2.O=C1c2cccc3c2c(cn3-c2ccc(F)cc2)CCN1C1CN2CCC1CC2.O=C1c2cccc3c2c(cn3Cc2ccccc2)CCN1C1CN2CCC1CC2.O=C1c2cccc3c2c(cn3S(=O)(=O)c2ccccc2)CCN1C1CN2CCC1CC2.O=C1c2cccc3c2c(nn3Cc2ccccc2)CCN1C1CN2CCC1CC2
InChIInChI=1S/C25H27N3O.C24H24FN3O.C24H26N4O.C24H25N3O3S.C21H27N3O.C20H26N4O.C19H23N3O.C18H21N3O/c29-25-21-7-4-8-22-24(21)20(16-27(22)15-18-5-2-1-3-6-18)11-14-28(25)23-17-26-12-9-19(23)10-13-26;25-18-4-6-19(7-5-18)28-14-17-10-13-27(22-15-26-11-8-16(22)9-12-26)24(29)20-2-1-3-21(28)23(17)20;29-24-19-7-4-8-21-23(19)20(25-28(21)15-17-5-2-1-3-6-17)11-14-27(24)22-16-26-12-9-18(22)10-13-26;28-24-20-7-4-8-21-23(20)18(15-27(21)31(29,30)19-5-2-1-3-6-19)11-14-26(24)22-16-25-12-9-17(22)10-13-25;1-22-13-14-9-10-24(21(25)18-7-4-8-19(22)20(14)18)17-11-15-5-3-6-16(12-17)23(15)2;1-13(2)24-17-5-3-4-15-19(17)16(21-24)8-11-23(20(15)25)18-12-22-9-6-14(18)7-10-22;1-20-11-14-7-10-22(17-12-21-8-5-13(17)6-9-21)19(23)15-3-2-4-16(20)18(14)15;22-18-14-2-1-3-15-17(14)13(10-19-15)6-9-21(18)16-11-20-7-4-12(16)5-8-20/h1-8,16,19,23H,9-15,17H2;1-7,14,16,22H,8-13,15H2;1-8,18,22H,9-16H2;1-8,15,17,22H,9-14,16H2;4,7-8,13,15-17H,3,5-6,9-12H2,1-2H3;3-5,13-14,18H,6-12H2,1-2H3;2-4,11,13,17H,5-10,12H2,1H3;1-3,10,12,16,19H,4-9,11H2
InChIKeyKHYAJJIWDFUDIA-UHFFFAOYSA-N
MW2877.75 g/mol
LogP24.22
Rot. Bonds16

About 10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 159139662) has the molecular formula C175H199FN26O10S and a molecular weight of 2877.75 g/mol. Its IUPAC name is 10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID159139662
Molecular FormulaC175H199FN26O10S
Molecular Weight2877.75 g/mol
Exact Mass2875.56
IUPAC Name10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC(C)n1nc2c3c(cccc31)C(=O)N(C1CN3CCC1CC3)CC2.CN1C2CCCC1CC(N1CCc3cn(C)c4cccc(c34)C1=O)C2.Cn1cc2c3c(cccc31)C(=O)N(C1CN3CCC1CC3)CC2.O=C1c2cccc3[nH]cc(c23)CCN1C1CN2CCC1CC2.O=C1c2cccc3c2c(cn3-c2ccc(F)cc2)CCN1C1CN2CCC1CC2.O=C1c2cccc3c2c(cn3Cc2ccccc2)CCN1C1CN2CCC1CC2.O=C1c2cccc3c2c(cn3S(=O)(=O)c2ccccc2)CCN1C1CN2CCC1CC2.O=C1c2cccc3c2c(nn3Cc2ccccc2)CCN1C1CN2CCC1CC2
InChIInChI=1S/C25H27N3O.C24H24FN3O.C24H26N4O.C24H25N3O3S.C21H27N3O.C20H26N4O.C19H23N3O.C18H21N3O/c29-25-21-7-4-8-22-24(21)20(16-27(22)15-18-5-2-1-3-6-18)11-14-28(25)23-17-26-12-9-19(23)10-13-26;25-18-4-6-19(7-5-18)28-14-17-10-13-27(22-15-26-11-8-16(22)9-12-26)24(29)20-2-1-3-21(28)23(17)20;29-24-19-7-4-8-21-23(19)20(25-28(21)15-17-5-2-1-3-6-17)11-14-27(24)22-16-26-12-9-18(22)10-13-26;28-24-20-7-4-8-21-23(20)18(15-27(21)31(29,30)19-5-2-1-3-6-19)11-14-26(24)22-16-25-12-9-17(22)10-13-25;1-22-13-14-9-10-24(21(25)18-7-4-8-19(22)20(14)18)17-11-15-5-3-6-16(12-17)23(15)2;1-13(2)24-17-5-3-4-15-19(17)16(21-24)8-11-23(20(15)25)18-12-22-9-6-14(18)7-10-22;1-20-11-14-7-10-22(17-12-21-8-5-13(17)6-9-21)19(23)15-3-2-4-16(20)18(14)15;22-18-14-2-1-3-15-17(14)13(10-19-15)6-9-21(18)16-11-20-7-4-12(16)5-8-20/h1-8,16,19,23H,9-15,17H2;1-7,14,16,22H,8-13,15H2;1-8,18,22H,9-16H2;1-8,15,17,22H,9-14,16H2;4,7-8,13,15-17H,3,5-6,9-12H2,1-2H3;3-5,13-14,18H,6-12H2,1-2H3;2-4,11,13,17H,5-10,12H2,1H3;1-3,10,12,16,19H,4-9,11H2
InChIKeyKHYAJJIWDFUDIA-UHFFFAOYSA-N
XLogP24.22
TPSA298.62 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002877.75
LogP ≤ 524.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Analyze 10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 159139662) is 10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CC(C)n1nc2c3c(cccc31)C(=O)N(C1CN3CCC1CC3)CC2.CN1C2CCCC1CC(N1CCc3cn(C)c4cccc(c34)C1=O)C2.Cn1cc2c3c(cccc31)C(=O)N(C1CN3CCC1CC3)CC2.O=C1c2cccc3[nH]cc(c23)CCN1C1CN2CCC1CC2.O=C1c2cccc3c2c(cn3-c2ccc(F)cc2)CCN1C1CN2CCC1CC2.O=C1c2cccc3c2c(cn3Cc2ccccc2)CCN1C1CN2CCC1CC2.O=C1c2cccc3c2c(cn3S(=O)(=O)c2ccccc2)CCN1C1CN2CCC1CC2.O=C1c2cccc3c2c(nn3Cc2ccccc2)CCN1C1CN2CCC1CC2.
What is the InChIKey of 10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is KHYAJJIWDFUDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O.C24H24FN3O.C24H26N4O.C24H25N3O3S.C21H27N3O.C20H26N4O.C19H23N3O.C18H21N3O/c29-25-21-7-4-8-22-24(21)20(16-27(22)15-18-5-2-1-3-6-18)11-14-28(25)23-17-26-12-9-19(23)10-13-26;25-18-4-6-19(7-5-18)28-14-17-10-13-27(22-15-26-11-8-16(22)9-12-26)24(29)20-2-1-3-21(28)23(17)20;29-24-19-7-4-8-21-23(19)20(25-28(21)15-17-5-2-1-3-6-17)11-14-27(24)22-16-26-12-9-18(22)10-13-26;28-24-20-7-4-8-21-23(20)18(15-27(21)31(29,30)19-5-2-1-3-6-19)11-14-26(24)22-16-25-12-9-17(22)10-13-25;1-22-13-14-9-10-24(21(25)18-7-4-8-19(22)20(14)18)17-11-15-5-3-6-16(12-17)23(15)2;1-13(2)24-17-5-3-4-15-19(17)16(21-24)8-11-23(20(15)25)18-12-22-9-6-14(18)7-10-22;1-20-11-14-7-10-22(17-12-21-8-5-13(17)6-9-21)19(23)15-3-2-4-16(20)18(14)15;22-18-14-2-1-3-15-17(14)13(10-19-15)6-9-21(18)16-11-20-7-4-12(16)5-8-20/h1-8,16,19,23H,9-15,17H2;1-7,14,16,22H,8-13,15H2;1-8,18,22H,9-16H2;1-8,15,17,22H,9-14,16H2;4,7-8,13,15-17H,3,5-6,9-12H2,1-2H3;3-5,13-14,18H,6-12H2,1-2H3;2-4,11,13,17H,5-10,12H2,1H3;1-3,10,12,16,19H,4-9,11H2.
What are the key properties of 10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 2877.75 g/mol, XLogP of 24.22, 16 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-benzyl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-3-yl)-3-propan-2-yl-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-10-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 159139662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).