1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C186H183N35O28 — CID 159758435

IUPAC1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCCC3)cc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCCC3)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCCC3)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCCC3)cc21
InChIInChI=1S/4C27H27N5O4.3C26H25N5O4/c2*1-31-22-15-19(11-14-27(35)12-5-6-13-27)9-10-23(22)36-17-21(26(31)34)29-25(33)24-28-18-32(30-24)16-20-7-3-2-4-8-20;2*1-32-21-15-19(11-14-27(35)12-5-6-13-27)9-10-22(21)36-17-20(26(32)34)28-25(33)24-29-23(30-31-24)16-18-7-3-2-4-8-18;1-30-21-14-18(10-13-26(34)11-5-12-26)8-9-22(21)35-16-20(25(30)33)28-24(32)23-27-17-31(29-23)15-19-6-3-2-4-7-19;2*1-31-20-14-18(10-13-26(34)11-5-12-26)8-9-21(20)35-16-19(25(31)33)27-24(32)23-28-22(29-30-23)15-17-6-3-2-4-7-17/h2*2-4,7-10,15,18,21,35H,5-6,12-13,16-17H2,1H3,(H,29,33);2*2-4,7-10,15,20,35H,5-6,12-13,16-17H2,1H3,(H,28,33)(H,29,30,31);2-4,6-9,14,17,20,34H,5,11-12,15-16H2,1H3,(H,28,32);2*2-4,6-9,14,19,34H,5,11-12,15-16H2,1H3,(H,27,32)(H,28,29,30)/t21-;;20-;;20-;19-;/m1.1.11./s1
InChIKeyNEOJCVCKCXNTCS-LCHLHMOESA-N
MW3356.73 g/mol
LogP14.06
Rot. Bonds28

About 1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 159758435) has the molecular formula C186H183N35O28 and a molecular weight of 3356.73 g/mol. Its IUPAC name is 1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID159758435
Molecular FormulaC186H183N35O28
Molecular Weight3356.73 g/mol
Exact Mass3354.40
IUPAC Name1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCCC3)cc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCCC3)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCCC3)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCCC3)cc21
InChIInChI=1S/4C27H27N5O4.3C26H25N5O4/c2*1-31-22-15-19(11-14-27(35)12-5-6-13-27)9-10-23(22)36-17-21(26(31)34)29-25(33)24-28-18-32(30-24)16-20-7-3-2-4-8-20;2*1-32-21-15-19(11-14-27(35)12-5-6-13-27)9-10-22(21)36-17-20(26(32)34)28-25(33)24-29-23(30-31-24)16-18-7-3-2-4-8-18;1-30-21-14-18(10-13-26(34)11-5-12-26)8-9-22(21)35-16-20(25(30)33)28-24(32)23-27-17-31(29-23)15-19-6-3-2-4-7-19;2*1-31-20-14-18(10-13-26(34)11-5-12-26)8-9-21(20)35-16-19(25(31)33)27-24(32)23-28-22(29-30-23)15-17-6-3-2-4-7-17/h2*2-4,7-10,15,18,21,35H,5-6,12-13,16-17H2,1H3,(H,29,33);2*2-4,7-10,15,20,35H,5-6,12-13,16-17H2,1H3,(H,28,33)(H,29,30,31);2-4,6-9,14,17,20,34H,5,11-12,15-16H2,1H3,(H,28,32);2*2-4,6-9,14,19,34H,5,11-12,15-16H2,1H3,(H,27,32)(H,28,29,30)/t21-;;20-;;20-;19-;/m1.1.11./s1
InChIKeyNEOJCVCKCXNTCS-LCHLHMOESA-N
XLogP14.06
TPSA810.50 Ų
H-Bond Donors18
H-Bond Acceptors45
Rotatable Bonds28
Heavy Atoms249
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003356.73
LogP ≤ 514.06
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 159758435) is 1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCCC3)cc21.CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCCC3)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCCC3)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC3(O)CCCC3)cc21.
What is the InChIKey of 1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is NEOJCVCKCXNTCS-LCHLHMOESA-N. The full InChI is InChI=1S/4C27H27N5O4.3C26H25N5O4/c2*1-31-22-15-19(11-14-27(35)12-5-6-13-27)9-10-23(22)36-17-21(26(31)34)29-25(33)24-28-18-32(30-24)16-20-7-3-2-4-8-20;2*1-32-21-15-19(11-14-27(35)12-5-6-13-27)9-10-22(21)36-17-20(26(32)34)28-25(33)24-29-23(30-31-24)16-18-7-3-2-4-8-18;1-30-21-14-18(10-13-26(34)11-5-12-26)8-9-22(21)35-16-20(25(30)33)28-24(32)23-27-17-31(29-23)15-19-6-3-2-4-7-19;2*1-31-20-14-18(10-13-26(34)11-5-12-26)8-9-21(20)35-16-19(25(31)33)27-24(32)23-28-22(29-30-23)15-17-6-3-2-4-7-17/h2*2-4,7-10,15,18,21,35H,5-6,12-13,16-17H2,1H3,(H,29,33);2*2-4,7-10,15,20,35H,5-6,12-13,16-17H2,1H3,(H,28,33)(H,29,30,31);2-4,6-9,14,17,20,34H,5,11-12,15-16H2,1H3,(H,28,32);2*2-4,6-9,14,19,34H,5,11-12,15-16H2,1H3,(H,27,32)(H,28,29,30)/t21-;;20-;;20-;19-;/m1.1.11./s1.
What are the key properties of 1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 3356.73 g/mol, XLogP of 14.06, 28 rotatable bonds, 18 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;1-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 159758435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).