methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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

C41H45BF2N6O6S — CID 123602247

About methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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 123602247) has the molecular formula C41H45BF2N6O6S and a molecular weight of 798.72 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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: 123602247
• Molecular Formula: C41H45BF2N6O6S
• Molecular Weight: 798.72 g/mol
• Exact Mass: 798.32
• IUPAC Name: methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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(C4CC4)s2)n2c-3c(F)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C41H45BF2N6O6S/c1-20(2)33(48-39(52)53-7)37(51)49-14-8-9-28(49)35-45-18-26(47-35)22-15-25(43)31-29(16-22)54-38(30-19-46-36(57-30)21-10-11-21)50-27-13-12-23(17-24(27)32(44)34(31)50)42-55-40(3,4)41(5,6)56-42/h12-13,15-21,28,33,38H,8-11,14H2,1-7H3,(H,45,47)(H,48,52)
• InChIKey: BHCUMBAEYXUAAB-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 132.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.72
LogP ≤ 5	7.59
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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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 123602247) is methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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(C4CC4)s2)n2c-3c(F)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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 BHCUMBAEYXUAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45BF2N6O6S/c1-20(2)33(48-39(52)53-7)37(51)49-14-8-9-28(49)35-45-18-26(47-35)22-15-25(43)31-29(16-22)54-38(30-19-46-36(57-30)21-10-11-21)50-27-13-12-23(17-24(27)32(44)34(31)50)42-55-40(3,4)41(5,6)56-42/h12-13,15-21,28,33,38H,8-11,14H2,1-7H3,(H,45,47)(H,48,52).

What are the key properties of methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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 798.72 g/mol, XLogP of 7.59, 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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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 123602247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).