methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H45BF2N6O6S — CID 123760241

About methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123760241) has the molecular formula C44H45BF2N6O6S and a molecular weight of 834.76 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123760241
• Molecular Formula: C44H45BF2N6O6S
• Molecular Weight: 834.76 g/mol
• Exact Mass: 834.32
• IUPAC Name: methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(-c4ccc(F)cc4)s2)n2c-3cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C44H45BF2N6O6S/c1-23(2)37(51-42(55)56-7)40(54)52-16-8-9-32(52)38-48-21-30(50-38)25-18-29(47)36-33-19-26-17-27(45-58-43(3,4)44(5,6)59-45)12-15-31(26)53(33)41(57-34(36)20-25)35-22-49-39(60-35)24-10-13-28(46)14-11-24/h10-15,17-23,32,37,41H,8-9,16H2,1-7H3,(H,48,50)(H,51,55)
• InChIKey: VRJGWVDPIGLPOS-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 132.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.76
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123760241) is methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(-c4ccc(F)cc4)s2)n2c-3cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VRJGWVDPIGLPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45BF2N6O6S/c1-23(2)37(51-42(55)56-7)40(54)52-16-8-9-32(52)38-48-21-30(50-38)25-18-29(47)36-33-19-26-17-27(45-58-43(3,4)44(5,6)59-45)12-15-31(26)53(33)41(57-34(36)20-25)35-22-49-39(60-35)24-10-13-28(46)14-11-24/h10-15,17-23,32,37,41H,8-9,16H2,1-7H3,(H,48,50)(H,51,55).

What are the key properties of methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 834.76 g/mol, XLogP of 8.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123760241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).