5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid

C172H173F2N33O29 — CID 161196210

IUPAC5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid
SMILESCCOC(=O)CCc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.CCOC(=O)CCc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1ncn(Cc3ccccc3F)n1)CO2.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(=O)Cc3ccc4[nH]ncc4c3)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(=O)Cc3ccc4c(c3)CN=C4)cc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3F)n2)COc2ccc(CCC(=O)O)cc21.COC1Cc2cccc(CC(=O)CCc3ccc4c(c3)N(C)C(=O)C(NC(=O)c3n[nH]c(Cc5ccccc5)n3)CO4)c2CC1OC
InChIInChI=1S/C36H39N5O6.C32H30N6O4.C31H29N7O4.C25H26FN5O5.C25H27N5O5.C23H22FN5O5/c1-41-29-16-23(12-14-26(42)18-24-10-7-11-25-19-31(45-2)32(46-3)20-27(24)25)13-15-30(29)47-21-28(36(41)44)37-35(43)34-38-33(39-40-34)17-22-8-5-4-6-9-22;1-38-27-15-21(8-11-25(39)14-22-7-10-23-17-33-18-24(23)13-22)9-12-28(27)42-19-26(32(38)41)34-31(40)30-35-29(36-37-30)16-20-5-3-2-4-6-20;1-38-26-15-20(7-10-23(39)14-21-8-11-24-22(13-21)17-32-35-24)9-12-27(26)42-18-25(31(38)41)33-30(40)29-34-28(36-37-29)16-19-5-3-2-4-6-19;1-3-35-22(32)11-9-16-8-10-21-20(12-16)30(2)25(34)19(14-36-21)28-24(33)23-27-15-31(29-23)13-17-6-4-5-7-18(17)26;1-3-34-22(31)12-10-17-9-11-20-19(13-17)30(2)25(33)18(15-35-20)26-24(32)23-27-21(28-29-23)14-16-7-5-4-6-8-16;1-28-18-10-14(7-9-20(30)31)6-8-19(18)34-12-17(23(28)33)26-22(32)21-25-13-29(27-21)11-15-4-2-3-5-16(15)24/h4-11,13,15-16,28,31-32H,12,14,17-21H2,1-3H3,(H,37,43)(H,38,39,40);2-7,9-10,12-13,15,17,26H,8,11,14,16,18-19H2,1H3,(H,34,40)(H,35,36,37);2-6,8-9,11-13,15,17,25H,7,10,14,16,18H2,1H3,(H,32,35)(H,33,40)(H,34,36,37);4-8,10,12,15,19H,3,9,11,13-14H2,1-2H3,(H,28,33);4-9,11,13,18H,3,10,12,14-15H2,1-2H3,(H,26,32)(H,27,28,29);2-6,8,10,13,17H,7,9,11-12H2,1H3,(H,26,32)(H,30,31)
InChIKeyUUJIQQORMLOEPZ-UHFFFAOYSA-N
MW3204.47 g/mol
LogP15.61
Rot. Bonds52

About 5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid

5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid (PubChem CID 161196210) has the molecular formula C172H173F2N33O29 and a molecular weight of 3204.47 g/mol. Its IUPAC name is 5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid.

Molecular Properties

Compound Name5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid
PubChem CID161196210
Molecular FormulaC172H173F2N33O29
Molecular Weight3204.47 g/mol
Exact Mass3202.30
IUPAC Name5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid
SMILESCCOC(=O)CCc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.CCOC(=O)CCc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1ncn(Cc3ccccc3F)n1)CO2.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(=O)Cc3ccc4[nH]ncc4c3)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(=O)Cc3ccc4c(c3)CN=C4)cc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3F)n2)COc2ccc(CCC(=O)O)cc21.COC1Cc2cccc(CC(=O)CCc3ccc4c(c3)N(C)C(=O)C(NC(=O)c3n[nH]c(Cc5ccccc5)n3)CO4)c2CC1OC
InChIInChI=1S/C36H39N5O6.C32H30N6O4.C31H29N7O4.C25H26FN5O5.C25H27N5O5.C23H22FN5O5/c1-41-29-16-23(12-14-26(42)18-24-10-7-11-25-19-31(45-2)32(46-3)20-27(24)25)13-15-30(29)47-21-28(36(41)44)37-35(43)34-38-33(39-40-34)17-22-8-5-4-6-9-22;1-38-27-15-21(8-11-25(39)14-22-7-10-23-17-33-18-24(23)13-22)9-12-28(27)42-19-26(32(38)41)34-31(40)30-35-29(36-37-30)16-20-5-3-2-4-6-20;1-38-26-15-20(7-10-23(39)14-21-8-11-24-22(13-21)17-32-35-24)9-12-27(26)42-18-25(31(38)41)33-30(40)29-34-28(36-37-29)16-19-5-3-2-4-6-19;1-3-35-22(32)11-9-16-8-10-21-20(12-16)30(2)25(34)19(14-36-21)28-24(33)23-27-15-31(29-23)13-17-6-4-5-7-18(17)26;1-3-34-22(31)12-10-17-9-11-20-19(13-17)30(2)25(33)18(15-35-20)26-24(32)23-27-21(28-29-23)14-16-7-5-4-6-8-16;1-28-18-10-14(7-9-20(30)31)6-8-19(18)34-12-17(23(28)33)26-22(32)21-25-13-29(27-21)11-15-4-2-3-5-16(15)24/h4-11,13,15-16,28,31-32H,12,14,17-21H2,1-3H3,(H,37,43)(H,38,39,40);2-7,9-10,12-13,15,17,26H,8,11,14,16,18-19H2,1H3,(H,34,40)(H,35,36,37);2-6,8-9,11-13,15,17,25H,7,10,14,16,18H2,1H3,(H,32,35)(H,33,40)(H,34,36,37);4-8,10,12,15,19H,3,9,11,13-14H2,1-2H3,(H,28,33);4-9,11,13,18H,3,10,12,14-15H2,1-2H3,(H,26,32)(H,27,28,29);2-6,8,10,13,17H,7,9,11-12H2,1H3,(H,26,32)(H,30,31)
InChIKeyUUJIQQORMLOEPZ-UHFFFAOYSA-N
XLogP15.61
TPSA780.15 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds52
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003204.47
LogP ≤ 515.61
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Analyze 5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid?
The IUPAC name of 5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid (CID 161196210) is 5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid.
What is the SMILES notation for 5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid?
The canonical SMILES for 5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid is CCOC(=O)CCc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.CCOC(=O)CCc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1ncn(Cc3ccccc3F)n1)CO2.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(=O)Cc3ccc4[nH]ncc4c3)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(=O)Cc3ccc4c(c3)CN=C4)cc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3F)n2)COc2ccc(CCC(=O)O)cc21.COC1Cc2cccc(CC(=O)CCc3ccc4c(c3)N(C)C(=O)C(NC(=O)c3n[nH]c(Cc5ccccc5)n3)CO4)c2CC1OC.
What is the InChIKey of 5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid?
The InChIKey is UUJIQQORMLOEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O6.C32H30N6O4.C31H29N7O4.C25H26FN5O5.C25H27N5O5.C23H22FN5O5/c1-41-29-16-23(12-14-26(42)18-24-10-7-11-25-19-31(45-2)32(46-3)20-27(24)25)13-15-30(29)47-21-28(36(41)44)37-35(43)34-38-33(39-40-34)17-22-8-5-4-6-9-22;1-38-27-15-21(8-11-25(39)14-22-7-10-23-17-33-18-24(23)13-22)9-12-28(27)42-19-26(32(38)41)34-31(40)30-35-29(36-37-30)16-20-5-3-2-4-6-20;1-38-26-15-20(7-10-23(39)14-21-8-11-24-22(13-21)17-32-35-24)9-12-27(26)42-18-25(31(38)41)33-30(40)29-34-28(36-37-29)16-19-5-3-2-4-6-19;1-3-35-22(32)11-9-16-8-10-21-20(12-16)30(2)25(34)19(14-36-21)28-24(33)23-27-15-31(29-23)13-17-6-4-5-7-18(17)26;1-3-34-22(31)12-10-17-9-11-20-19(13-17)30(2)25(33)18(15-35-20)26-24(32)23-27-21(28-29-23)14-16-7-5-4-6-8-16;1-28-18-10-14(7-9-20(30)31)6-8-19(18)34-12-17(23(28)33)26-22(32)21-25-13-29(27-21)11-15-4-2-3-5-16(15)24/h4-11,13,15-16,28,31-32H,12,14,17-21H2,1-3H3,(H,37,43)(H,38,39,40);2-7,9-10,12-13,15,17,26H,8,11,14,16,18-19H2,1H3,(H,34,40)(H,35,36,37);2-6,8-9,11-13,15,17,25H,7,10,14,16,18H2,1H3,(H,32,35)(H,33,40)(H,34,36,37);4-8,10,12,15,19H,3,9,11,13-14H2,1-2H3,(H,28,33);4-9,11,13,18H,3,10,12,14-15H2,1-2H3,(H,26,32)(H,27,28,29);2-6,8,10,13,17H,7,9,11-12H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid?
5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid has a molecular weight of 3204.47 g/mol, XLogP of 15.61, 52 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[7-[4-(6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(1H-indazol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 3-[3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;ethyl 3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoate;3-[3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid is sourced from PubChem (CID 161196210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).