1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide

C178H177Cl2N33O27 — CID 159495757

IUPAC1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide
SMILESC=C(C)C#Cc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.CC(C)CCc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.CN1C(=O)C(NC(=O)c2cc(Oc3ccccc3)ccn2)COc2cc(C#CC(C)(C)O)ccc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3c(Cl)cccc3Cl)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cc(C#CC(C)(C)O)ccc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2cc(C#CC(C)(C)O)ccc21.COC(C)(C)C#Cc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2
InChIInChI=1S/C27H25N3O5.C26H27N5O4.C25H23Cl2N5O4.2C25H25N5O4.C25H29N5O3.C25H23N5O3/c1-27(2,33)13-11-18-9-10-23-24(15-18)34-17-22(26(32)30(23)3)29-25(31)21-16-20(12-14-28-21)35-19-7-5-4-6-8-19;1-26(2,34-4)13-12-18-10-11-21-20(14-18)31(3)25(33)19(16-35-21)27-24(32)23-28-22(29-30-23)15-17-8-6-5-7-9-17;1-25(2,35)10-9-14-7-8-20-19(11-14)32(3)24(34)18(13-36-20)28-23(33)22-29-21(30-31-22)12-15-16(26)5-4-6-17(15)27;1-25(2,33)12-11-17-9-10-20-21(13-17)34-15-19(24(32)29(20)3)27-23(31)22-26-16-30(28-22)14-18-7-5-4-6-8-18;1-25(2,33)12-11-17-9-10-19-20(13-17)34-15-18(24(32)30(19)3)26-23(31)22-27-21(28-29-22)14-16-7-5-4-6-8-16;2*1-16(2)9-10-18-11-12-21-20(13-18)30(3)25(32)19(15-33-21)26-24(31)23-27-22(28-29-23)14-17-7-5-4-6-8-17/h4-10,12,14-16,22,33H,17H2,1-3H3,(H,29,31);5-11,14,19H,15-16H2,1-4H3,(H,27,32)(H,28,29,30);4-8,11,18,35H,12-13H2,1-3H3,(H,28,33)(H,29,30,31);4-10,13,16,19,33H,14-15H2,1-3H3,(H,27,31);4-10,13,18,33H,14-15H2,1-3H3,(H,26,31)(H,27,28,29);4-8,11-13,16,19H,9-10,14-15H2,1-3H3,(H,26,31)(H,27,28,29);4-8,11-13,19H,1,14-15H2,2-3H3,(H,26,31)(H,27,28,29)
InChIKeyLYTJPICBPCNQAF-UHFFFAOYSA-N
MW3281.48 g/mol
LogP17.34
Rot. Bonds32

About 1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide

1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide (PubChem CID 159495757) has the molecular formula C178H177Cl2N33O27 and a molecular weight of 3281.48 g/mol. Its IUPAC name is 1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide
PubChem CID159495757
Molecular FormulaC178H177Cl2N33O27
Molecular Weight3281.48 g/mol
Exact Mass3278.29
IUPAC Name1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide
SMILESC=C(C)C#Cc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.CC(C)CCc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.CN1C(=O)C(NC(=O)c2cc(Oc3ccccc3)ccn2)COc2cc(C#CC(C)(C)O)ccc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3c(Cl)cccc3Cl)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cc(C#CC(C)(C)O)ccc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2cc(C#CC(C)(C)O)ccc21.COC(C)(C)C#Cc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2
InChIInChI=1S/C27H25N3O5.C26H27N5O4.C25H23Cl2N5O4.2C25H25N5O4.C25H29N5O3.C25H23N5O3/c1-27(2,33)13-11-18-9-10-23-24(15-18)34-17-22(26(32)30(23)3)29-25(31)21-16-20(12-14-28-21)35-19-7-5-4-6-8-19;1-26(2,34-4)13-12-18-10-11-21-20(14-18)31(3)25(33)19(16-35-21)27-24(32)23-28-22(29-30-23)15-17-8-6-5-7-9-17;1-25(2,35)10-9-14-7-8-20-19(11-14)32(3)24(34)18(13-36-20)28-23(33)22-29-21(30-31-22)12-15-16(26)5-4-6-17(15)27;1-25(2,33)12-11-17-9-10-20-21(13-17)34-15-19(24(32)29(20)3)27-23(31)22-26-16-30(28-22)14-18-7-5-4-6-8-18;1-25(2,33)12-11-17-9-10-19-20(13-17)34-15-18(24(32)30(19)3)26-23(31)22-27-21(28-29-22)14-16-7-5-4-6-8-16;2*1-16(2)9-10-18-11-12-21-20(13-18)30(3)25(32)19(15-33-21)26-24(31)23-27-22(28-29-23)14-17-7-5-4-6-8-17/h4-10,12,14-16,22,33H,17H2,1-3H3,(H,29,31);5-11,14,19H,15-16H2,1-4H3,(H,27,32)(H,28,29,30);4-8,11,18,35H,12-13H2,1-3H3,(H,28,33)(H,29,30,31);4-10,13,16,19,33H,14-15H2,1-3H3,(H,27,31);4-10,13,18,33H,14-15H2,1-3H3,(H,26,31)(H,27,28,29);4-8,11-13,16,19H,9-10,14-15H2,1-3H3,(H,26,31)(H,27,28,29);4-8,11-13,19H,1,14-15H2,2-3H3,(H,26,31)(H,27,28,29)
InChIKeyLYTJPICBPCNQAF-UHFFFAOYSA-N
XLogP17.34
TPSA761.31 Ų
H-Bond Donors16
H-Bond Acceptors41
Rotatable Bonds32
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003281.48
LogP ≤ 517.34
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide?
The IUPAC name of 1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide (CID 159495757) is 1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide is C=C(C)C#Cc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.CC(C)CCc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.CN1C(=O)C(NC(=O)c2cc(Oc3ccccc3)ccn2)COc2cc(C#CC(C)(C)O)ccc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3c(Cl)cccc3Cl)n2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cc(C#CC(C)(C)O)ccc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2cc(C#CC(C)(C)O)ccc21.COC(C)(C)C#Cc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.
What is the InChIKey of 1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide?
The InChIKey is LYTJPICBPCNQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5.C26H27N5O4.C25H23Cl2N5O4.2C25H25N5O4.C25H29N5O3.C25H23N5O3/c1-27(2,33)13-11-18-9-10-23-24(15-18)34-17-22(26(32)30(23)3)29-25(31)21-16-20(12-14-28-21)35-19-7-5-4-6-8-19;1-26(2,34-4)13-12-18-10-11-21-20(14-18)31(3)25(33)19(16-35-21)27-24(32)23-28-22(29-30-23)15-17-8-6-5-7-9-17;1-25(2,35)10-9-14-7-8-20-19(11-14)32(3)24(34)18(13-36-20)28-23(33)22-29-21(30-31-22)12-15-16(26)5-4-6-17(15)27;1-25(2,33)12-11-17-9-10-20-21(13-17)34-15-19(24(32)29(20)3)27-23(31)22-26-16-30(28-22)14-18-7-5-4-6-8-18;1-25(2,33)12-11-17-9-10-19-20(13-17)34-15-18(24(32)30(19)3)26-23(31)22-27-21(28-29-22)14-16-7-5-4-6-8-16;2*1-16(2)9-10-18-11-12-21-20(13-18)30(3)25(32)19(15-33-21)26-24(31)23-27-22(28-29-23)14-17-7-5-4-6-8-17/h4-10,12,14-16,22,33H,17H2,1-3H3,(H,29,31);5-11,14,19H,15-16H2,1-4H3,(H,27,32)(H,28,29,30);4-8,11,18,35H,12-13H2,1-3H3,(H,28,33)(H,29,30,31);4-10,13,16,19,33H,14-15H2,1-3H3,(H,27,31);4-10,13,18,33H,14-15H2,1-3H3,(H,26,31)(H,27,28,29);4-8,11-13,16,19H,9-10,14-15H2,1-3H3,(H,26,31)(H,27,28,29);4-8,11-13,19H,1,14-15H2,2-3H3,(H,26,31)(H,27,28,29).
What are the key properties of 1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide?
1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide has a molecular weight of 3281.48 g/mol, XLogP of 17.34, 32 rotatable bonds, 16 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[8-(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-[8-(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-methoxy-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-[5-methyl-7-(3-methylbut-3-en-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(3-methylbutyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(2,6-dichlorophenyl)methyl]-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-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide is sourced from PubChem (CID 159495757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).