tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide

C198H209Cl7F3N47O10S7 — CID 159880657

IUPACtert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(=O)OC(C)(C)C.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCN1CCOCC1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CCc1cccnc1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CN1CCN(C)CC1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1cccnc1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CNC(=O)C(F)(F)F)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CNC(=O)CCc1cccnc1)c1nnc(C)n1-2
InChIInChI=1S/C27H34ClN7OS.3C26H25ClN6OS.C25H30ClN7OS.C25H29ClN6O2S.C23H24N4O2.C20H17ClF3N5OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34;2*1-15-16(2)35-26-23(15)24(19-7-9-20(27)10-8-19)30-21(25-32-31-17(3)33(25)26)14-29-22(34)11-6-18-5-4-12-28-13-18;1-15-16(2)35-26-23(15)24(19-6-8-20(27)9-7-19)30-21(25-32-31-17(3)33(25)26)13-22(34)29-12-10-18-5-4-11-28-14-18;1-15-16(2)35-25-22(15)23(18-5-7-19(26)8-6-18)28-20(24-30-29-17(3)33(24)25)13-27-21(34)14-32-11-9-31(4)10-12-32;1-15-16(2)35-25-22(15)23(18-4-6-19(26)7-5-18)28-20(24-30-29-17(3)32(24)25)14-21(33)27-8-9-31-10-12-34-13-11-31;1-15-25-26-22-18(14-20(28)29-23(2,3)4)24-21(16-10-6-5-7-11-16)17-12-8-9-13-19(17)27(15)22;1-9-10(2)31-18-15(9)16(12-4-6-13(21)7-5-12)26-14(8-25-19(30)20(22,23)24)17-28-27-11(3)29(17)18/h6-9,22H,5,10-16H2,1-4H3,(H,29,36);2*4-5,7-10,12-13,21H,6,11,14H2,1-3H3,(H,29,34);4-9,11,14,21H,10,12-13H2,1-3H3,(H,29,34);5-8,20H,9-14H2,1-4H3,(H,27,34);4-7,20H,8-14H2,1-3H3,(H,27,33);5-13,18H,14H2,1-4H3;4-7,14H,8H2,1-3H3,(H,25,30)/t22-;21-;;21-;;;18-;14-/m00.0..00/s1
InChIKeyNTMDHNQLZMWWTH-FQFLAUEQSA-N
MW3936.80 g/mol
LogP34.25
Rot. Bonds42

About tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide

tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide (PubChem CID 159880657) has the molecular formula C198H209Cl7F3N47O10S7 and a molecular weight of 3936.80 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide.

Molecular Properties

Compound Nametert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide
PubChem CID159880657
Molecular FormulaC198H209Cl7F3N47O10S7
Molecular Weight3936.80 g/mol
Exact Mass3930.31
IUPAC Nametert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(=O)OC(C)(C)C.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCN1CCOCC1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CCc1cccnc1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CN1CCN(C)CC1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1cccnc1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CNC(=O)C(F)(F)F)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CNC(=O)CCc1cccnc1)c1nnc(C)n1-2
InChIInChI=1S/C27H34ClN7OS.3C26H25ClN6OS.C25H30ClN7OS.C25H29ClN6O2S.C23H24N4O2.C20H17ClF3N5OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34;2*1-15-16(2)35-26-23(15)24(19-7-9-20(27)10-8-19)30-21(25-32-31-17(3)33(25)26)14-29-22(34)11-6-18-5-4-12-28-13-18;1-15-16(2)35-26-23(15)24(19-6-8-20(27)9-7-19)30-21(25-32-31-17(3)33(25)26)13-22(34)29-12-10-18-5-4-11-28-14-18;1-15-16(2)35-25-22(15)23(18-5-7-19(26)8-6-18)28-20(24-30-29-17(3)33(24)25)13-27-21(34)14-32-11-9-31(4)10-12-32;1-15-16(2)35-25-22(15)23(18-4-6-19(26)7-5-18)28-20(24-30-29-17(3)32(24)25)14-21(33)27-8-9-31-10-12-34-13-11-31;1-15-25-26-22-18(14-20(28)29-23(2,3)4)24-21(16-10-6-5-7-11-16)17-12-8-9-13-19(17)27(15)22;1-9-10(2)31-18-15(9)16(12-4-6-13(21)7-5-12)26-14(8-25-19(30)20(22,23)24)17-28-27-11(3)29(17)18/h6-9,22H,5,10-16H2,1-4H3,(H,29,36);2*4-5,7-10,12-13,21H,6,11,14H2,1-3H3,(H,29,34);4-9,11,14,21H,10,12-13H2,1-3H3,(H,29,34);5-8,20H,9-14H2,1-4H3,(H,27,34);4-7,20H,8-14H2,1-3H3,(H,27,33);5-13,18H,14H2,1-4H3;4-7,14H,8H2,1-3H3,(H,25,30)/t22-;21-;;21-;;;18-;14-/m00.0..00/s1
InChIKeyNTMDHNQLZMWWTH-FQFLAUEQSA-N
XLogP34.25
TPSA638.66 Ų
H-Bond Donors7
H-Bond Acceptors57
Rotatable Bonds42
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003936.80
LogP ≤ 534.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1057

Analyze tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide with MolForge

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What is the IUPAC name of tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide?
The IUPAC name of tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide (CID 159880657) is tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide.
What is the SMILES notation for tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide?
The canonical SMILES for tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide is Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(=O)OC(C)(C)C.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCN1CCOCC1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CCc1cccnc1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CN1CCN(C)CC1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1cccnc1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CNC(=O)C(F)(F)F)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CNC(=O)CCc1cccnc1)c1nnc(C)n1-2.
What is the InChIKey of tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide?
The InChIKey is NTMDHNQLZMWWTH-FQFLAUEQSA-N. The full InChI is InChI=1S/C27H34ClN7OS.3C26H25ClN6OS.C25H30ClN7OS.C25H29ClN6O2S.C23H24N4O2.C20H17ClF3N5OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34;2*1-15-16(2)35-26-23(15)24(19-7-9-20(27)10-8-19)30-21(25-32-31-17(3)33(25)26)14-29-22(34)11-6-18-5-4-12-28-13-18;1-15-16(2)35-26-23(15)24(19-6-8-20(27)9-7-19)30-21(25-32-31-17(3)33(25)26)13-22(34)29-12-10-18-5-4-11-28-14-18;1-15-16(2)35-25-22(15)23(18-5-7-19(26)8-6-18)28-20(24-30-29-17(3)33(24)25)13-27-21(34)14-32-11-9-31(4)10-12-32;1-15-16(2)35-25-22(15)23(18-4-6-19(26)7-5-18)28-20(24-30-29-17(3)32(24)25)14-21(33)27-8-9-31-10-12-34-13-11-31;1-15-25-26-22-18(14-20(28)29-23(2,3)4)24-21(16-10-6-5-7-11-16)17-12-8-9-13-19(17)27(15)22;1-9-10(2)31-18-15(9)16(12-4-6-13(21)7-5-12)26-14(8-25-19(30)20(22,23)24)17-28-27-11(3)29(17)18/h6-9,22H,5,10-16H2,1-4H3,(H,29,36);2*4-5,7-10,12-13,21H,6,11,14H2,1-3H3,(H,29,34);4-9,11,14,21H,10,12-13H2,1-3H3,(H,29,34);5-8,20H,9-14H2,1-4H3,(H,27,34);4-7,20H,8-14H2,1-3H3,(H,27,33);5-13,18H,14H2,1-4H3;4-7,14H,8H2,1-3H3,(H,25,30)/t22-;21-;;21-;;;18-;14-/m00.0..00/s1.
What are the key properties of tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide?
tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide has a molecular weight of 3936.80 g/mol, XLogP of 34.25, 42 rotatable bonds, 7 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-pyridin-3-ylpropanamide;N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2,2-trifluoroacetamide;2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-pyridin-3-ylethyl)acetamide is sourced from PubChem (CID 159880657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).