1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one

C157H195B9N34O40Si — CID 159872768

IUPAC1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCNC(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCO)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CN=C(N)N)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNC(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CO)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc([Si](C)(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1nnc(CO)c1CO)C2
InChIInChI=1S/C20H27BN4O4.C19H25BN4O4.C18H24BN3O4Si.C17H21BN6O4.C17H21BN4O4.C17H20BN3O6.C17H20BN3O5.C16H19BN4O4.C16H18BN3O5/c1-13(2)22-8-7-17-11-25(24-23-17)12-18(27)10-16-9-15-5-4-6-19(14(3)26)20(15)29-21(16)28;1-12(2)21-9-16-10-24(23-22-16)11-17(26)8-15-7-14-5-4-6-18(13(3)25)19(14)28-20(15)27;1-12(23)16-7-5-6-13-8-14(19(25)26-18(13)16)9-15(24)10-22-11-17(20-21-22)27(2,3)4;1-10(25)15-4-2-3-11-5-12(18(27)28-16(11)15)6-14(26)9-24-8-13(22-23-24)7-21-17(19)20;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)10-22-9-14(5-6-19)20-21-22;1-10(24)14-4-2-3-11-5-12(18(26)27-17(11)14)6-13(25)7-21-16(9-23)15(8-22)19-20-21;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)10-21-9-14(5-6-22)19-20-21;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)9-21-8-13(7-18)19-20-21;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)8-20-7-13(9-21)18-19-20/h4-6,11,13,16,22,28H,7-10,12H2,1-3H3;4-6,10,12,15,21,27H,7-9,11H2,1-3H3;5-7,11,14,25H,8-10H2,1-4H3;2-4,8,12,27H,5-7,9H2,1H3,(H4,19,20,21);2-4,9,13,25H,5-8,10,19H2,1H3;2-4,12,22-23,26H,5-9H2,1H3;2-4,9,13,22,25H,5-8,10H2,1H3;2-4,8,12,24H,5-7,9,18H2,1H3;2-4,7,12,21,24H,5-6,8-9H2,1H3/t16-;15-;14-;12-;13-;12-;13-;2*12-/m111111111/s1
InChIKeyNSNFCWDHUCKURD-WOSVJJMGSA-N
MW3323.88 g/mol
LogP5.66
Rot. Bonds63

About 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one (PubChem CID 159872768) has the molecular formula C157H195B9N34O40Si and a molecular weight of 3323.88 g/mol. Its IUPAC name is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one
PubChem CID159872768
Molecular FormulaC157H195B9N34O40Si
Molecular Weight3323.88 g/mol
Exact Mass3323.49
IUPAC Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCNC(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCO)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CN=C(N)N)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNC(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CO)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc([Si](C)(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1nnc(CO)c1CO)C2
InChIInChI=1S/C20H27BN4O4.C19H25BN4O4.C18H24BN3O4Si.C17H21BN6O4.C17H21BN4O4.C17H20BN3O6.C17H20BN3O5.C16H19BN4O4.C16H18BN3O5/c1-13(2)22-8-7-17-11-25(24-23-17)12-18(27)10-16-9-15-5-4-6-19(14(3)26)20(15)29-21(16)28;1-12(2)21-9-16-10-24(23-22-16)11-17(26)8-15-7-14-5-4-6-18(13(3)25)19(14)28-20(15)27;1-12(23)16-7-5-6-13-8-14(19(25)26-18(13)16)9-15(24)10-22-11-17(20-21-22)27(2,3)4;1-10(25)15-4-2-3-11-5-12(18(27)28-16(11)15)6-14(26)9-24-8-13(22-23-24)7-21-17(19)20;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)10-22-9-14(5-6-19)20-21-22;1-10(24)14-4-2-3-11-5-12(18(26)27-17(11)14)6-13(25)7-21-16(9-23)15(8-22)19-20-21;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)10-21-9-14(5-6-22)19-20-21;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)9-21-8-13(7-18)19-20-21;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)8-20-7-13(9-21)18-19-20/h4-6,11,13,16,22,28H,7-10,12H2,1-3H3;4-6,10,12,15,21,27H,7-9,11H2,1-3H3;5-7,11,14,25H,8-10H2,1-4H3;2-4,8,12,27H,5-7,9H2,1H3,(H4,19,20,21);2-4,9,13,25H,5-8,10,19H2,1H3;2-4,12,22-23,26H,5-9H2,1H3;2-4,9,13,22,25H,5-8,10H2,1H3;2-4,8,12,24H,5-7,9,18H2,1H3;2-4,7,12,21,24H,5-6,8-9H2,1H3/t16-;15-;14-;12-;13-;12-;13-;2*12-/m111111111/s1
InChIKeyNSNFCWDHUCKURD-WOSVJJMGSA-N
XLogP5.66
TPSA1070.21 Ų
H-Bond Donors19
H-Bond Acceptors72
Rotatable Bonds63
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003323.88
LogP ≤ 55.66
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1072

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one?
The IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one (CID 159872768) is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one.
What is the SMILES notation for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one?
The canonical SMILES for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCNC(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCO)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CN=C(N)N)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNC(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CO)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc([Si](C)(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1nnc(CO)c1CO)C2.
What is the InChIKey of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one?
The InChIKey is NSNFCWDHUCKURD-WOSVJJMGSA-N. The full InChI is InChI=1S/C20H27BN4O4.C19H25BN4O4.C18H24BN3O4Si.C17H21BN6O4.C17H21BN4O4.C17H20BN3O6.C17H20BN3O5.C16H19BN4O4.C16H18BN3O5/c1-13(2)22-8-7-17-11-25(24-23-17)12-18(27)10-16-9-15-5-4-6-19(14(3)26)20(15)29-21(16)28;1-12(2)21-9-16-10-24(23-22-16)11-17(26)8-15-7-14-5-4-6-18(13(3)25)19(14)28-20(15)27;1-12(23)16-7-5-6-13-8-14(19(25)26-18(13)16)9-15(24)10-22-11-17(20-21-22)27(2,3)4;1-10(25)15-4-2-3-11-5-12(18(27)28-16(11)15)6-14(26)9-24-8-13(22-23-24)7-21-17(19)20;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)10-22-9-14(5-6-19)20-21-22;1-10(24)14-4-2-3-11-5-12(18(26)27-17(11)14)6-13(25)7-21-16(9-23)15(8-22)19-20-21;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)10-21-9-14(5-6-22)19-20-21;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)9-21-8-13(7-18)19-20-21;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)8-20-7-13(9-21)18-19-20/h4-6,11,13,16,22,28H,7-10,12H2,1-3H3;4-6,10,12,15,21,27H,7-9,11H2,1-3H3;5-7,11,14,25H,8-10H2,1-4H3;2-4,8,12,27H,5-7,9H2,1H3,(H4,19,20,21);2-4,9,13,25H,5-8,10,19H2,1H3;2-4,12,22-23,26H,5-9H2,1H3;2-4,9,13,22,25H,5-8,10H2,1H3;2-4,8,12,24H,5-7,9,18H2,1H3;2-4,7,12,21,24H,5-6,8-9H2,1H3/t16-;15-;14-;12-;13-;12-;13-;2*12-/m111111111/s1.
What are the key properties of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one?
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one has a molecular weight of 3323.88 g/mol, XLogP of 5.66, 63 rotatable bonds, 19 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one is sourced from PubChem (CID 159872768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).