bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride

C389H375B2Br7ClF4N59O40 — CID 165105472

IUPACbis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride
SMILESCCOC=O.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)OC(C)(C)C)C(C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@H](C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@H](C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CNC(C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3cc(C4CC4)ncc3n3ncc(Cc4ccccc4)c23)cc1.CNC(=O)c1ccc(B(O)O)cc1.COc1ccc(CNN)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(CC(=O)c3cc(Br)ncc3F)n2)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(N)n2)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(NC(=O)c3cc(C4CC4)ncc3F)n2)cc1.Cc1cc(C(=O)O)ccc1Br.Cl.N#CC(C=O)Cc1ccccc1.N#CCCc1ccccc1.O=C(Nc1[nH]ncc1Cc1ccccc1)c1cc(C2CC2)ncc1F.O=C(O)c1cc(Br)ncc1F.O=c1[nH]c2c(Cc3ccccc3)cnn2c2cnc(C3CC3)cc12.OB(O)C1CC1
InChIInChI=1S/4C35H32BrN5O3.C32H35N5O4.C27H25FN4O2.C27H27N5O2.C27H23N5O2.C25H21BrFN3O2.C19H17FN4O.C19H16N4O.C18H19N3O.C10H9NO.C9H9N.C8H10BNO3.C8H7BrO2.C8H12N2O.C6H3BrFNO2.C3H7BO2.C3H6O2.ClH/c4*1-21-16-25(12-15-29(21)36)34(43)39-20-31-28(18-30(39)23-8-9-23)35(44)40(27-13-10-24(11-14-27)32(42)37-2)33-26(19-38-41(31)33)17-22-6-4-3-5-7-22;1-32(2,3)41-31(40)35-19-27-25(17-26(35)21-10-11-21)30(39)36(24-14-12-22(13-15-24)28(38)33-4)29-23(18-34-37(27)29)16-20-8-6-5-7-9-20;1-34-22-11-7-19(8-12-22)16-32-17-21(13-18-5-3-2-4-6-18)26(31-32)30-27(33)23-14-25(20-9-10-20)29-15-24(23)28;2*1-28-25(33)19-9-11-21(12-10-19)31-26-20(13-17-5-3-2-4-6-17)15-30-32(26)24-16-29-23(18-7-8-18)14-22(24)27(31)34;1-32-20-9-7-18(8-10-20)15-30-16-19(11-17-5-3-2-4-6-17)23(29-30)13-24(31)21-12-25(26)28-14-22(21)27;20-16-11-21-17(13-6-7-13)9-15(16)19(25)23-18-14(10-22-24-18)8-12-4-2-1-3-5-12;24-19-15-9-16(13-6-7-13)20-11-17(15)23-18(22-19)14(10-21-23)8-12-4-2-1-3-5-12;1-22-17-9-7-15(8-10-17)12-21-13-16(18(19)20-21)11-14-5-3-2-4-6-14;11-7-10(8-12)6-9-4-2-1-3-5-9;10-8-4-7-9-5-2-1-3-6-9;1-10-8(11)6-2-4-7(5-3-6)9(12)13;1-5-4-6(8(10)11)2-3-7(5)9;1-11-8-4-2-7(3-5-8)6-10-9;7-5-1-3(6(10)11)4(8)2-9-5;5-4(6)3-1-2-3;1-2-5-3-4;/h4*3-7,10-16,19,23,30H,8-9,17-18,20H2,1-2H3,(H,37,42);5-9,12-15,18,21,26H,10-11,16-17,19H2,1-4H3,(H,33,38);2-8,11-12,14-15,17,20H,9-10,13,16H2,1H3,(H,30,31,33);2-6,9-12,15,18,23,29H,7-8,13-14,16H2,1H3,(H,28,33);2-6,9-12,14-16,18H,7-8,13H2,1H3,(H,28,33);2-10,12,14,16H,11,13,15H2,1H3;1-5,9-11,13H,6-8H2,(H2,22,23,24,25);1-5,9-11,13H,6-8H2,(H,22,24);2-10,13H,11-12H2,1H3,(H2,19,20);1-5,8,10H,6H2;1-3,5-6H,4,7H2;2-5,12-13H,1H3,(H,10,11);2-4H,1H3,(H,10,11);2-5,10H,6,9H2,1H3;1-2H,(H,10,11);3,5-6H,1-2H2;3H,2H2,1H3;1H/t4*30-;;;;;;;;;;;;;;;;;/m1100................./s1
InChIKeyYXNMVCZQMGACPR-USQZPCSYSA-N
MW7209.05 g/mol
LogP60.88
Rot. Bonds83

About bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride

bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride (PubChem CID 165105472) has the molecular formula C389H375B2Br7ClF4N59O40 and a molecular weight of 7209.05 g/mol. Its IUPAC name is bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride.

Molecular Properties

Compound Namebis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride
PubChem CID165105472
Molecular FormulaC389H375B2Br7ClF4N59O40
Molecular Weight7209.05 g/mol
Exact Mass7197.32
IUPAC Namebis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride
SMILESCCOC=O.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)OC(C)(C)C)C(C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@H](C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@H](C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CNC(C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3cc(C4CC4)ncc3n3ncc(Cc4ccccc4)c23)cc1.CNC(=O)c1ccc(B(O)O)cc1.COc1ccc(CNN)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(CC(=O)c3cc(Br)ncc3F)n2)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(N)n2)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(NC(=O)c3cc(C4CC4)ncc3F)n2)cc1.Cc1cc(C(=O)O)ccc1Br.Cl.N#CC(C=O)Cc1ccccc1.N#CCCc1ccccc1.O=C(Nc1[nH]ncc1Cc1ccccc1)c1cc(C2CC2)ncc1F.O=C(O)c1cc(Br)ncc1F.O=c1[nH]c2c(Cc3ccccc3)cnn2c2cnc(C3CC3)cc12.OB(O)C1CC1
InChIInChI=1S/4C35H32BrN5O3.C32H35N5O4.C27H25FN4O2.C27H27N5O2.C27H23N5O2.C25H21BrFN3O2.C19H17FN4O.C19H16N4O.C18H19N3O.C10H9NO.C9H9N.C8H10BNO3.C8H7BrO2.C8H12N2O.C6H3BrFNO2.C3H7BO2.C3H6O2.ClH/c4*1-21-16-25(12-15-29(21)36)34(43)39-20-31-28(18-30(39)23-8-9-23)35(44)40(27-13-10-24(11-14-27)32(42)37-2)33-26(19-38-41(31)33)17-22-6-4-3-5-7-22;1-32(2,3)41-31(40)35-19-27-25(17-26(35)21-10-11-21)30(39)36(24-14-12-22(13-15-24)28(38)33-4)29-23(18-34-37(27)29)16-20-8-6-5-7-9-20;1-34-22-11-7-19(8-12-22)16-32-17-21(13-18-5-3-2-4-6-18)26(31-32)30-27(33)23-14-25(20-9-10-20)29-15-24(23)28;2*1-28-25(33)19-9-11-21(12-10-19)31-26-20(13-17-5-3-2-4-6-17)15-30-32(26)24-16-29-23(18-7-8-18)14-22(24)27(31)34;1-32-20-9-7-18(8-10-20)15-30-16-19(11-17-5-3-2-4-6-17)23(29-30)13-24(31)21-12-25(26)28-14-22(21)27;20-16-11-21-17(13-6-7-13)9-15(16)19(25)23-18-14(10-22-24-18)8-12-4-2-1-3-5-12;24-19-15-9-16(13-6-7-13)20-11-17(15)23-18(22-19)14(10-21-23)8-12-4-2-1-3-5-12;1-22-17-9-7-15(8-10-17)12-21-13-16(18(19)20-21)11-14-5-3-2-4-6-14;11-7-10(8-12)6-9-4-2-1-3-5-9;10-8-4-7-9-5-2-1-3-6-9;1-10-8(11)6-2-4-7(5-3-6)9(12)13;1-5-4-6(8(10)11)2-3-7(5)9;1-11-8-4-2-7(3-5-8)6-10-9;7-5-1-3(6(10)11)4(8)2-9-5;5-4(6)3-1-2-3;1-2-5-3-4;/h4*3-7,10-16,19,23,30H,8-9,17-18,20H2,1-2H3,(H,37,42);5-9,12-15,18,21,26H,10-11,16-17,19H2,1-4H3,(H,33,38);2-8,11-12,14-15,17,20H,9-10,13,16H2,1H3,(H,30,31,33);2-6,9-12,15,18,23,29H,7-8,13-14,16H2,1H3,(H,28,33);2-6,9-12,14-16,18H,7-8,13H2,1H3,(H,28,33);2-10,12,14,16H,11,13,15H2,1H3;1-5,9-11,13H,6-8H2,(H2,22,23,24,25);1-5,9-11,13H,6-8H2,(H,22,24);2-10,13H,11-12H2,1H3,(H2,19,20);1-5,8,10H,6H2;1-3,5-6H,4,7H2;2-5,12-13H,1H3,(H,10,11);2-4H,1H3,(H,10,11);2-5,10H,6,9H2,1H3;1-2H,(H,10,11);3,5-6H,1-2H2;3H,2H2,1H3;1H/t4*30-;;;;;;;;;;;;;;;;;/m1100................./s1
InChIKeyYXNMVCZQMGACPR-USQZPCSYSA-N
XLogP60.88
TPSA1263.08 Ų
H-Bond Donors22
H-Bond Acceptors80
Rotatable Bonds83
Heavy Atoms502
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007209.05
LogP ≤ 560.88
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1080

Analyze bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride?
The IUPAC name of bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride (CID 165105472) is bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride.
What is the SMILES notation for bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride?
The canonical SMILES for bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride is CCOC=O.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)OC(C)(C)C)C(C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@H](C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@H](C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CNC(C2CC2)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3cc(C4CC4)ncc3n3ncc(Cc4ccccc4)c23)cc1.CNC(=O)c1ccc(B(O)O)cc1.COc1ccc(CNN)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(CC(=O)c3cc(Br)ncc3F)n2)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(N)n2)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(NC(=O)c3cc(C4CC4)ncc3F)n2)cc1.Cc1cc(C(=O)O)ccc1Br.Cl.N#CC(C=O)Cc1ccccc1.N#CCCc1ccccc1.O=C(Nc1[nH]ncc1Cc1ccccc1)c1cc(C2CC2)ncc1F.O=C(O)c1cc(Br)ncc1F.O=c1[nH]c2c(Cc3ccccc3)cnn2c2cnc(C3CC3)cc12.OB(O)C1CC1.
What is the InChIKey of bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride?
The InChIKey is YXNMVCZQMGACPR-USQZPCSYSA-N. The full InChI is InChI=1S/4C35H32BrN5O3.C32H35N5O4.C27H25FN4O2.C27H27N5O2.C27H23N5O2.C25H21BrFN3O2.C19H17FN4O.C19H16N4O.C18H19N3O.C10H9NO.C9H9N.C8H10BNO3.C8H7BrO2.C8H12N2O.C6H3BrFNO2.C3H7BO2.C3H6O2.ClH/c4*1-21-16-25(12-15-29(21)36)34(43)39-20-31-28(18-30(39)23-8-9-23)35(44)40(27-13-10-24(11-14-27)32(42)37-2)33-26(19-38-41(31)33)17-22-6-4-3-5-7-22;1-32(2,3)41-31(40)35-19-27-25(17-26(35)21-10-11-21)30(39)36(24-14-12-22(13-15-24)28(38)33-4)29-23(18-34-37(27)29)16-20-8-6-5-7-9-20;1-34-22-11-7-19(8-12-22)16-32-17-21(13-18-5-3-2-4-6-18)26(31-32)30-27(33)23-14-25(20-9-10-20)29-15-24(23)28;2*1-28-25(33)19-9-11-21(12-10-19)31-26-20(13-17-5-3-2-4-6-17)15-30-32(26)24-16-29-23(18-7-8-18)14-22(24)27(31)34;1-32-20-9-7-18(8-10-20)15-30-16-19(11-17-5-3-2-4-6-17)23(29-30)13-24(31)21-12-25(26)28-14-22(21)27;20-16-11-21-17(13-6-7-13)9-15(16)19(25)23-18-14(10-22-24-18)8-12-4-2-1-3-5-12;24-19-15-9-16(13-6-7-13)20-11-17(15)23-18(22-19)14(10-21-23)8-12-4-2-1-3-5-12;1-22-17-9-7-15(8-10-17)12-21-13-16(18(19)20-21)11-14-5-3-2-4-6-14;11-7-10(8-12)6-9-4-2-1-3-5-9;10-8-4-7-9-5-2-1-3-6-9;1-10-8(11)6-2-4-7(5-3-6)9(12)13;1-5-4-6(8(10)11)2-3-7(5)9;1-11-8-4-2-7(3-5-8)6-10-9;7-5-1-3(6(10)11)4(8)2-9-5;5-4(6)3-1-2-3;1-2-5-3-4;/h4*3-7,10-16,19,23,30H,8-9,17-18,20H2,1-2H3,(H,37,42);5-9,12-15,18,21,26H,10-11,16-17,19H2,1-4H3,(H,33,38);2-8,11-12,14-15,17,20H,9-10,13,16H2,1H3,(H,30,31,33);2-6,9-12,15,18,23,29H,7-8,13-14,16H2,1H3,(H,28,33);2-6,9-12,14-16,18H,7-8,13H2,1H3,(H,28,33);2-10,12,14,16H,11,13,15H2,1H3;1-5,9-11,13H,6-8H2,(H2,22,23,24,25);1-5,9-11,13H,6-8H2,(H,22,24);2-10,13H,11-12H2,1H3,(H2,19,20);1-5,8,10H,6H2;1-3,5-6H,4,7H2;2-5,12-13H,1H3,(H,10,11);2-4H,1H3,(H,10,11);2-5,10H,6,9H2,1H3;1-2H,(H,10,11);3,5-6H,1-2H2;3H,2H2,1H3;1H/t4*30-;;;;;;;;;;;;;;;;;/m1100................./s1.
What are the key properties of bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride?
bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride has a molecular weight of 7209.05 g/mol, XLogP of 60.88, 83 rotatable bonds, 22 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);bis(4-[(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl)-N-methylbenzamide;4-(5-benzyl-11-cyclopropyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-cyclopropyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;N-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-benzyl-3-oxopropanenitrile;N-(4-benzyl-1H-pyrazol-5-yl)-2-cyclopropyl-5-fluoropyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;cyclopropylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride is sourced from PubChem (CID 165105472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).