lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride

C101H114ClLiN16O19 — CID 172939300

About lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride

lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride (PubChem CID 172939300) has the molecular formula C101H114ClLiN16O19 and a molecular weight of 1898.51 g/mol. Its IUPAC name is lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride
• PubChem CID: 172939300
• Molecular Formula: C101H114ClLiN16O19
• Molecular Weight: 1898.51 g/mol
• Exact Mass: 1896.83
• IUPAC Name: lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride
• SMILES: CCOC(=O)/C(N)=N\NC(=O)C1(c2ccccc2)CC1.CCOC(=O)c1n[nH]c(C2(c3ccccc3)CC2)n1.CN1C(=O)[C@@H](N)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)C2=CC=C(C3(c4ccccc4)CC3)C2)COc2ccccc21.Cl.NNC(=O)C1(c2ccccc2)CC1.O=C(O)C1(c2ccccc2)CC1.O=C(O)c1n[nH]c(C2(c3ccccc3)CC2)n1.[H]/N=C(\OCC)C(=O)OCC.[Li+].[OH-]
• InChI: InChI=1S/C25H24N2O3.C14H17N3O3.C14H15N3O2.C12H11N3O2.C10H12N2O2.C10H12N2O.C10H10O2.C6H11NO3.ClH.Li.H2O/c1-27-21-9-5-6-10-22(21)30-16-20(24(27)29)26-23(28)17-11-12-19(15-17)25(13-14-25)18-7-3-2-4-8-18;1-2-20-12(18)11(15)16-17-13(19)14(8-9-14)10-6-4-3-5-7-10;1-2-19-12(18)11-15-13(17-16-11)14(8-9-14)10-6-4-3-5-7-10;16-10(17)9-13-11(15-14-9)12(6-7-12)8-4-2-1-3-5-8;1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13;11-12-9(13)10(6-7-10)8-4-2-1-3-5-8;11-9(12)10(6-7-10)8-4-2-1-3-5-8;1-3-9-5(7)6(8)10-4-2;;;/h2-12,20H,13-16H2,1H3,(H,26,28);3-7H,2,8-9H2,1H3,(H2,15,16)(H,17,19);3-7H,2,8-9H2,1H3,(H,15,16,17);1-5H,6-7H2,(H,16,17)(H,13,14,15);2-5,7H,6,11H2,1H3;1-5H,6-7,11H2,(H,12,13);1-5H,6-7H2,(H,11,12);7H,3-4H2,1-2H3;1H;;1H2/q;;;;;;;;;+1;/p-1/b;;;;;;;7-5-;;;/t20-;;;;7-;;;;;;/m0...0....../s1
• InChIKey: PQNDNYMIWHBEHT-XLXTZXPMSA-M
• XLogP: 8.52
• TPSA: 536.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1898.51
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride?

The IUPAC name of lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride (CID 172939300) is lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride.

What is the SMILES notation for lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride?

The canonical SMILES for lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride is CCOC(=O)/C(N)=N\NC(=O)C1(c2ccccc2)CC1.CCOC(=O)c1n[nH]c(C2(c3ccccc3)CC2)n1.CN1C(=O)[C@@H](N)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)C2=CC=C(C3(c4ccccc4)CC3)C2)COc2ccccc21.Cl.NNC(=O)C1(c2ccccc2)CC1.O=C(O)C1(c2ccccc2)CC1.O=C(O)c1n[nH]c(C2(c3ccccc3)CC2)n1.[H]/N=C(\OCC)C(=O)OCC.[Li+].[OH-].

What is the InChIKey of lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride?

The InChIKey is PQNDNYMIWHBEHT-XLXTZXPMSA-M. The full InChI is InChI=1S/C25H24N2O3.C14H17N3O3.C14H15N3O2.C12H11N3O2.C10H12N2O2.C10H12N2O.C10H10O2.C6H11NO3.ClH.Li.H2O/c1-27-21-9-5-6-10-22(21)30-16-20(24(27)29)26-23(28)17-11-12-19(15-17)25(13-14-25)18-7-3-2-4-8-18;1-2-20-12(18)11(15)16-17-13(19)14(8-9-14)10-6-4-3-5-7-10;1-2-19-12(18)11-15-13(17-16-11)14(8-9-14)10-6-4-3-5-7-10;16-10(17)9-13-11(15-14-9)12(6-7-12)8-4-2-1-3-5-8;1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13;11-12-9(13)10(6-7-10)8-4-2-1-3-5-8;11-9(12)10(6-7-10)8-4-2-1-3-5-8;1-3-9-5(7)6(8)10-4-2;;;/h2-12,20H,13-16H2,1H3,(H,26,28);3-7H,2,8-9H2,1H3,(H2,15,16)(H,17,19);3-7H,2,8-9H2,1H3,(H,15,16,17);1-5H,6-7H2,(H,16,17)(H,13,14,15);2-5,7H,6,11H2,1H3;1-5H,6-7,11H2,(H,12,13);1-5H,6-7H2,(H,11,12);7H,3-4H2,1-2H3;1H;;1H2/q;;;;;;;;;+1;/p-1/b;;;;;;;7-5-;;;/t20-;;;;7-;;;;;;/m0...0....../s1.

What are the key properties of lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride?

lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride has a molecular weight of 1898.51 g/mol, XLogP of 8.52, 21 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;ethyl (2E)-2-amino-2-[(1-phenylcyclopropanecarbonyl)hydrazinylidene]acetate;ethyl 2-ethoxy-2-iminoacetate;ethyl 5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylate;N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-phenylcyclopropyl)cyclopenta-1,3-diene-1-carboxamide;1-phenylcyclopropane-1-carbohydrazide;1-phenylcyclopropane-1-carboxylic acid;5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrochloride is sourced from PubChem (CID 172939300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).