8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride

C₅₅H₅₁B₂Cl₅N₆O₉ — CID 157070808

About 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride

8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride (PubChem CID 157070808) has the molecular formula C₅₅H₅₁B₂Cl₅N₆O₉ and a molecular weight of 1138.93 g/mol. Its IUPAC name is 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride.

Molecular Properties

• Compound Name: 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride
• PubChem CID: 157070808
• Molecular Formula: C₅₅H₅₁B₂Cl₅N₆O₉
• Molecular Weight: 1138.93 g/mol
• Exact Mass: 1136.23
• IUPAC Name: 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride
• SMILES: C.CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)NCc3ccc4c(c3)B(O)OC4)n3cccc23)=NO1.CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)O)n3cccc23)=NO1.Cl.NCc1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C27H22BCl2N3O4.C19H14Cl2N2O3.C8H10BNO2.CH4.ClH/c1-27(18-10-19(29)12-20(30)11-18)13-23(32-37-27)21-6-7-25(33-8-2-3-24(21)33)26(34)31-14-16-4-5-17-15-36-28(35)22(17)9-16;1-19(11-7-12(20)9-13(21)8-11)10-15(22-26-19)14-4-5-17(18(24)25)23-6-2-3-16(14)23;10-4-6-1-2-7-5-12-9(11)8(7)3-6;;/h2-12,35H,13-15H2,1H3,(H,31,34);2-9H,10H2,1H3,(H,24,25);1-3,11H,4-5,10H2;1H4;1H
• InChIKey: JKBPPKHNOFYOES-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 203.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.93
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride?

The IUPAC name of 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride (CID 157070808) is 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride.

What is the SMILES notation for 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride?

The canonical SMILES for 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride is C.CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)NCc3ccc4c(c3)B(O)OC4)n3cccc23)=NO1.CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)O)n3cccc23)=NO1.Cl.NCc1ccc2c(c1)B(O)OC2.

What is the InChIKey of 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride?

The InChIKey is JKBPPKHNOFYOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BCl2N3O4.C19H14Cl2N2O3.C8H10BNO2.CH4.ClH/c1-27(18-10-19(29)12-20(30)11-18)13-23(32-37-27)21-6-7-25(33-8-2-3-24(21)33)26(34)31-14-16-4-5-17-15-36-28(35)22(17)9-16;1-19(11-7-12(20)9-13(21)8-11)10-15(22-26-19)14-4-5-17(18(24)25)23-6-2-3-16(14)23;10-4-6-1-2-7-5-12-9(11)8(7)3-6;;/h2-12,35H,13-15H2,1H3,(H,31,34);2-9H,10H2,1H3,(H,24,25);1-3,11H,4-5,10H2;1H4;1H.

What are the key properties of 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride?

8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride has a molecular weight of 1138.93 g/mol, XLogP of 9.84, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide;8-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride is sourced from PubChem (CID 157070808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157070808 — identifiers, structure, computed properties (public domain)

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