5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide

C326H330N58O48 — CID 162013533

IUPAC5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)Cn1cnc(C(=O)NC2COc3ccc(C#CC(C)(C)O)cc3N(C)C2=O)n1.CC(C)Cn1cnc(C(=O)N[C@@H]2COc3ccc(C#CC(C)(C)O)cc3N(C)C2=O)n1.CCN(C(=O)c1n[nH]c(Cc2ccccc2)n1)C1COc2ccc(C#CC(C)(C)O)cc2N(C)C1=O.CCN(C(=O)c1n[nH]c(Cc2ccccc2)n1)[C@@H]1COc2ccc(C#CC(C)(C)O)cc2N(C)C1=O.CN1C(=O)C(NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3ccc4c(c3)CNCC4)cc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccc(-c4ccccc4)cc3)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3ccc4c(c3)CNCC4)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccc(-c4ccccc4)cc3)n2)COc2ccc(C#CC(C)(C)O)cc21.Cc1ccccc1Cn1cnc(C(=O)NC2COc3ccc(C#CC(C)(C)O)cc3N(C)C2=O)n1.Cc1ccccc1Cn1cnc(C(=O)N[C@@H]2COc3ccc(C#CC(C)(C)O)cc3N(C)C2=O)n1
InChIInChI=1S/2C31H28N6O3.2C31H29N5O4.2C27H29N5O4.2C26H27N5O4.2C26H25N3O5.2C22H27N5O4/c2*1-37-26-16-22(8-7-21-9-11-23-13-14-32-18-24(23)15-21)10-12-27(26)40-19-25(31(37)39)33-30(38)29-34-28(35-36-29)17-20-5-3-2-4-6-20;2*1-31(2,39)16-15-21-11-14-27-26(17-21)35(3)30(38)25(19-40-27)33-29(37)28-32-20-36(34-28)18-22-9-12-24(13-10-22)23-7-5-4-6-8-23;2*1-5-32(26(34)24-28-23(29-30-24)16-18-9-7-6-8-10-18)21-17-36-22-12-11-19(13-14-27(2,3)35)15-20(22)31(4)25(21)33;2*1-17-7-5-6-8-19(17)14-31-16-27-23(29-31)24(32)28-20-15-35-22-10-9-18(11-12-26(2,3)34)13-21(22)30(4)25(20)33;2*1-26(2,32)12-11-18-9-10-23-22(14-18)29(3)25(31)21(16-33-23)27-24(30)20-15-19(34-28-20)13-17-7-5-4-6-8-17;2*1-14(2)11-27-13-23-19(25-27)20(28)24-16-12-31-18-7-6-15(8-9-22(3,4)30)10-17(18)26(5)21(16)29/h2*2-6,9-12,15-16,25,32H,13-14,17-19H2,1H3,(H,33,38)(H,34,35,36);2*4-14,17,20,25,39H,18-19H2,1-3H3,(H,33,37);2*6-12,15,21,35H,5,16-17H2,1-4H3,(H,28,29,30);2*5-10,13,16,20,34H,14-15H2,1-4H3,(H,28,32);2*4-10,14-15,21,32H,13,16H2,1-3H3,(H,27,30);2*6-7,10,13-14,16,30H,11-12H2,1-5H3,(H,24,28)/t25-;;25-;;21-;;20-;;21-;;16-;/m1.1.1.1.1.1./s1
InChIKeyYTUJTTDPEUVPOZ-ICNNCCGASA-N
MW5828.58 g/mol
LogP27.86
Rot. Bonds52

About 5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide

5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 162013533) has the molecular formula C326H330N58O48 and a molecular weight of 5828.58 g/mol. Its IUPAC name is 5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID162013533
Molecular FormulaC326H330N58O48
Molecular Weight5828.58 g/mol
Exact Mass5824.52
IUPAC Name5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)Cn1cnc(C(=O)NC2COc3ccc(C#CC(C)(C)O)cc3N(C)C2=O)n1.CC(C)Cn1cnc(C(=O)N[C@@H]2COc3ccc(C#CC(C)(C)O)cc3N(C)C2=O)n1.CCN(C(=O)c1n[nH]c(Cc2ccccc2)n1)C1COc2ccc(C#CC(C)(C)O)cc2N(C)C1=O.CCN(C(=O)c1n[nH]c(Cc2ccccc2)n1)[C@@H]1COc2ccc(C#CC(C)(C)O)cc2N(C)C1=O.CN1C(=O)C(NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3ccc4c(c3)CNCC4)cc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccc(-c4ccccc4)cc3)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3ccc4c(c3)CNCC4)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccc(-c4ccccc4)cc3)n2)COc2ccc(C#CC(C)(C)O)cc21.Cc1ccccc1Cn1cnc(C(=O)NC2COc3ccc(C#CC(C)(C)O)cc3N(C)C2=O)n1.Cc1ccccc1Cn1cnc(C(=O)N[C@@H]2COc3ccc(C#CC(C)(C)O)cc3N(C)C2=O)n1
InChIInChI=1S/2C31H28N6O3.2C31H29N5O4.2C27H29N5O4.2C26H27N5O4.2C26H25N3O5.2C22H27N5O4/c2*1-37-26-16-22(8-7-21-9-11-23-13-14-32-18-24(23)15-21)10-12-27(26)40-19-25(31(37)39)33-30(38)29-34-28(35-36-29)17-20-5-3-2-4-6-20;2*1-31(2,39)16-15-21-11-14-27-26(17-21)35(3)30(38)25(19-40-27)33-29(37)28-32-20-36(34-28)18-22-9-12-24(13-10-22)23-7-5-4-6-8-23;2*1-5-32(26(34)24-28-23(29-30-24)16-18-9-7-6-8-10-18)21-17-36-22-12-11-19(13-14-27(2,3)35)15-20(22)31(4)25(21)33;2*1-17-7-5-6-8-19(17)14-31-16-27-23(29-31)24(32)28-20-15-35-22-10-9-18(11-12-26(2,3)34)13-21(22)30(4)25(20)33;2*1-26(2,32)12-11-18-9-10-23-22(14-18)29(3)25(31)21(16-33-23)27-24(30)20-15-19(34-28-20)13-17-7-5-4-6-8-17;2*1-14(2)11-27-13-23-19(25-27)20(28)24-16-12-31-18-7-6-15(8-9-22(3,4)30)10-17(18)26(5)21(16)29/h2*2-6,9-12,15-16,25,32H,13-14,17-19H2,1H3,(H,33,38)(H,34,35,36);2*4-14,17,20,25,39H,18-19H2,1-3H3,(H,33,37);2*6-12,15,21,35H,5,16-17H2,1-4H3,(H,28,29,30);2*5-10,13,16,20,34H,14-15H2,1-4H3,(H,28,32);2*4-10,14-15,21,32H,13,16H2,1-3H3,(H,27,30);2*6-7,10,13-14,16,30H,11-12H2,1-5H3,(H,24,28)/t25-;;25-;;21-;;20-;;21-;;16-;/m1.1.1.1.1.1./s1
InChIKeyYTUJTTDPEUVPOZ-ICNNCCGASA-N
XLogP27.86
TPSA1315.06 Ų
H-Bond Donors26
H-Bond Acceptors78
Rotatable Bonds52
Heavy Atoms432
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005828.58
LogP ≤ 527.86
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1078

Analyze 5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide with MolForge

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What is the IUPAC name of 5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 162013533) is 5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide is CC(C)Cn1cnc(C(=O)NC2COc3ccc(C#CC(C)(C)O)cc3N(C)C2=O)n1.CC(C)Cn1cnc(C(=O)N[C@@H]2COc3ccc(C#CC(C)(C)O)cc3N(C)C2=O)n1.CCN(C(=O)c1n[nH]c(Cc2ccccc2)n1)C1COc2ccc(C#CC(C)(C)O)cc2N(C)C1=O.CCN(C(=O)c1n[nH]c(Cc2ccccc2)n1)[C@@H]1COc2ccc(C#CC(C)(C)O)cc2N(C)C1=O.CN1C(=O)C(NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3ccc4c(c3)CNCC4)cc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccc(-c4ccccc4)cc3)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3ccc4c(c3)CNCC4)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccc(-c4ccccc4)cc3)n2)COc2ccc(C#CC(C)(C)O)cc21.Cc1ccccc1Cn1cnc(C(=O)NC2COc3ccc(C#CC(C)(C)O)cc3N(C)C2=O)n1.Cc1ccccc1Cn1cnc(C(=O)N[C@@H]2COc3ccc(C#CC(C)(C)O)cc3N(C)C2=O)n1.
What is the InChIKey of 5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is YTUJTTDPEUVPOZ-ICNNCCGASA-N. The full InChI is InChI=1S/2C31H28N6O3.2C31H29N5O4.2C27H29N5O4.2C26H27N5O4.2C26H25N3O5.2C22H27N5O4/c2*1-37-26-16-22(8-7-21-9-11-23-13-14-32-18-24(23)15-21)10-12-27(26)40-19-25(31(37)39)33-30(38)29-34-28(35-36-29)17-20-5-3-2-4-6-20;2*1-31(2,39)16-15-21-11-14-27-26(17-21)35(3)30(38)25(19-40-27)33-29(37)28-32-20-36(34-28)18-22-9-12-24(13-10-22)23-7-5-4-6-8-23;2*1-5-32(26(34)24-28-23(29-30-24)16-18-9-7-6-8-10-18)21-17-36-22-12-11-19(13-14-27(2,3)35)15-20(22)31(4)25(21)33;2*1-17-7-5-6-8-19(17)14-31-16-27-23(29-31)24(32)28-20-15-35-22-10-9-18(11-12-26(2,3)34)13-21(22)30(4)25(20)33;2*1-26(2,32)12-11-18-9-10-23-22(14-18)29(3)25(31)21(16-33-23)27-24(30)20-15-19(34-28-20)13-17-7-5-4-6-8-17;2*1-14(2)11-27-13-23-19(25-27)20(28)24-16-12-31-18-7-6-15(8-9-22(3,4)30)10-17(18)26(5)21(16)29/h2*2-6,9-12,15-16,25,32H,13-14,17-19H2,1H3,(H,33,38)(H,34,35,36);2*4-14,17,20,25,39H,18-19H2,1-3H3,(H,33,37);2*6-12,15,21,35H,5,16-17H2,1-4H3,(H,28,29,30);2*5-10,13,16,20,34H,14-15H2,1-4H3,(H,28,32);2*4-10,14-15,21,32H,13,16H2,1-3H3,(H,27,30);2*6-7,10,13-14,16,30H,11-12H2,1-5H3,(H,24,28)/t25-;;25-;;21-;;20-;;21-;;16-;/m1.1.1.1.1.1./s1.
What are the key properties of 5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 5828.58 g/mol, XLogP of 27.86, 52 rotatable bonds, 26 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-ethyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-ethyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(2-methylpropyl)-1,2,4-triazole-3-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162013533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).