(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid

C58H47B2Cl6F5N6O9 — CID 158897306

About (4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid

(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid (PubChem CID 158897306) has the molecular formula C58H47B2Cl6F5N6O9 and a molecular weight of 1301.38 g/mol. Its IUPAC name is (4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid.

Molecular Properties

• Compound Name: (4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid
• PubChem CID: 158897306
• Molecular Formula: C58H47B2Cl6F5N6O9
• Molecular Weight: 1301.38 g/mol
• Exact Mass: 1298.16
• IUPAC Name: (4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid
• SMILES: CC1(C)OB(O)c2cc(CN)cc(F)c21.CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)cc(F)c21.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)n3cccc23)=NO1
• InChI: InChI=1S/C29H21BCl3F4N3O4.C19H13Cl3N2O3.C10H13BFNO2/c1-27(2)24-17(30(42)43-27)8-14(9-20(24)34)13-38-26(41)23-6-5-16(22-4-3-7-40(22)23)21-12-28(44-39-21,29(35,36)37)15-10-18(31)25(33)19(32)11-15;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)11-4-5-16(18(25)26)24-6-2-3-15(11)24;1-10(2)9-7(11(14)15-10)3-6(5-13)4-8(9)12/h3-11,42H,12-13H2,1-2H3,(H,38,41);2-8H,9H2,1H3,(H,25,26);3-4,14H,5,13H2,1-2H3
• InChIKey: JEZLMMWLLVUZKA-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 203.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.38
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid (CID 158897306) is (4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid.

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

The canonical SMILES for (4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid is CC1(C)OB(O)c2cc(CN)cc(F)c21.CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)cc(F)c21.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)n3cccc23)=NO1.

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

The InChIKey is JEZLMMWLLVUZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BCl3F4N3O4.C19H13Cl3N2O3.C10H13BFNO2/c1-27(2)24-17(30(42)43-27)8-14(9-20(24)34)13-38-26(41)23-6-5-16(22-4-3-7-40(22)23)21-12-28(44-39-21,29(35,36)37)15-10-18(31)25(33)19(32)11-15;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)11-4-5-16(18(25)26)24-6-2-3-15(11)24;1-10(2)9-7(11(14)15-10)3-6(5-13)4-8(9)12/h3-11,42H,12-13H2,1-2H3,(H,38,41);2-8H,9H2,1H3,(H,25,26);3-4,14H,5,13H2,1-2H3.

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

(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid has a molecular weight of 1301.38 g/mol, XLogP of 12.38, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid is sourced from PubChem (CID 158897306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).