5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

C204H212F4N40O32 — CID 159524581

IUPAC5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccc(F)cc3F)n2)COc2ccc(CCC(=O)CC3CC3)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccc(F)cc3F)n2)COc2ccc(CCC(=O)CC3CC3)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/2C27H27F2N5O4.2C25H25N5O4.2C25H29N5O4.2C25H25N5O4/c2*1-34-22-11-16(4-8-19(35)10-15-2-3-15)5-9-23(22)38-14-21(27(34)37)30-26(36)25-31-24(32-33-25)12-17-6-7-18(28)13-20(17)29;2*1-25(2,33)12-11-17-9-10-21-20(13-17)29(3)24(32)19(15-34-21)27-23(31)22-26-16-30(28-22)14-18-7-5-4-6-8-18;4*1-25(2,33)12-11-17-9-10-20-19(13-17)30(3)24(32)18(15-34-20)26-23(31)22-27-21(28-29-22)14-16-7-5-4-6-8-16/h2*5-7,9,11,13,15,21H,2-4,8,10,12,14H2,1H3,(H,30,36)(H,31,32,33);2*4-10,13,16,19,33H,14-15H2,1-3H3,(H,27,31);2*4-10,13,18,33H,11-12,14-15H2,1-3H3,(H,26,31)(H,27,28,29);2*4-10,13,18,33H,14-15H2,1-3H3,(H,26,31)(H,27,28,29)/t21-;;19-;;18-;;18-;/m1.1.1.1./s1
InChIKeyMCFNULRJMMYKAK-PJCPMDQESA-N
MW3812.18 g/mol
LogP17.31
Rot. Bonds48

About 5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 159524581) has the molecular formula C204H212F4N40O32 and a molecular weight of 3812.18 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID159524581
Molecular FormulaC204H212F4N40O32
Molecular Weight3812.18 g/mol
Exact Mass3809.61
IUPAC Name5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccc(F)cc3F)n2)COc2ccc(CCC(=O)CC3CC3)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccc(F)cc3F)n2)COc2ccc(CCC(=O)CC3CC3)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/2C27H27F2N5O4.2C25H25N5O4.2C25H29N5O4.2C25H25N5O4/c2*1-34-22-11-16(4-8-19(35)10-15-2-3-15)5-9-23(22)38-14-21(27(34)37)30-26(36)25-31-24(32-33-25)12-17-6-7-18(28)13-20(17)29;2*1-25(2,33)12-11-17-9-10-21-20(13-17)29(3)24(32)19(15-34-21)27-23(31)22-26-16-30(28-22)14-18-7-5-4-6-8-18;4*1-25(2,33)12-11-17-9-10-20-19(13-17)30(3)24(32)18(15-34-20)26-23(31)22-27-21(28-29-22)14-16-7-5-4-6-8-16/h2*5-7,9,11,13,15,21H,2-4,8,10,12,14H2,1H3,(H,30,36)(H,31,32,33);2*4-10,13,16,19,33H,14-15H2,1-3H3,(H,27,31);2*4-10,13,18,33H,11-12,14-15H2,1-3H3,(H,26,31)(H,27,28,29);2*4-10,13,18,33H,14-15H2,1-3H3,(H,26,31)(H,27,28,29)/t21-;;19-;;18-;;18-;/m1.1.1.1./s1
InChIKeyMCFNULRJMMYKAK-PJCPMDQESA-N
XLogP17.31
TPSA935.48 Ų
H-Bond Donors20
H-Bond Acceptors50
Rotatable Bonds48
Heavy Atoms280
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003812.18
LogP ≤ 517.31
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1050

Analyze 5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 159524581) is 5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccc(F)cc3F)n2)COc2ccc(CCC(=O)CC3CC3)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccc(F)cc3F)n2)COc2ccc(CCC(=O)CC3CC3)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of 5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is MCFNULRJMMYKAK-PJCPMDQESA-N. The full InChI is InChI=1S/2C27H27F2N5O4.2C25H25N5O4.2C25H29N5O4.2C25H25N5O4/c2*1-34-22-11-16(4-8-19(35)10-15-2-3-15)5-9-23(22)38-14-21(27(34)37)30-26(36)25-31-24(32-33-25)12-17-6-7-18(28)13-20(17)29;2*1-25(2,33)12-11-17-9-10-21-20(13-17)29(3)24(32)19(15-34-21)27-23(31)22-26-16-30(28-22)14-18-7-5-4-6-8-18;4*1-25(2,33)12-11-17-9-10-20-19(13-17)30(3)24(32)18(15-34-20)26-23(31)22-27-21(28-29-22)14-16-7-5-4-6-8-16/h2*5-7,9,11,13,15,21H,2-4,8,10,12,14H2,1H3,(H,30,36)(H,31,32,33);2*4-10,13,16,19,33H,14-15H2,1-3H3,(H,27,31);2*4-10,13,18,33H,11-12,14-15H2,1-3H3,(H,26,31)(H,27,28,29);2*4-10,13,18,33H,14-15H2,1-3H3,(H,26,31)(H,27,28,29)/t21-;;19-;;18-;;18-;/m1.1.1.1./s1.
What are the key properties of 5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 3812.18 g/mol, XLogP of 17.31, 48 rotatable bonds, 20 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-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]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-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;N-[(3R)-7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide;N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 159524581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).