tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane

C41H50BFN4O5S — CID 144668752

About tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane

tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane (PubChem CID 144668752) has the molecular formula C41H50BFN4O5S and a molecular weight of 740.75 g/mol. Its IUPAC name is tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane
• PubChem CID: 144668752
• Molecular Formula: C41H50BFN4O5S
• Molecular Weight: 740.75 g/mol
• Exact Mass: 740.36
• IUPAC Name: tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane
• SMILES: CC.CCN(Cc1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H44BFN4O5S.C2H6/c1-9-44(36(46)48-37(2,3)4)21-33-42-20-27(43-33)23-17-26(41)34-29-18-24-16-25(40-49-38(5,6)39(7,8)50-40)12-13-28(24)45(29)35(47-30(34)19-23)32-15-14-31(51-32)22-10-11-22;1-2/h12-20,22,35H,9-11,21H2,1-8H3,(H,42,43);1-2H3
• InChIKey: RBRFAJDJHPWYSG-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 90.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.75
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane?

The IUPAC name of tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane (CID 144668752) is tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane.

What is the SMILES notation for tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane?

The canonical SMILES for tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane is CC.CCN(Cc1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane?

The InChIKey is RBRFAJDJHPWYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44BFN4O5S.C2H6/c1-9-44(36(46)48-37(2,3)4)21-33-42-20-27(43-33)23-17-26(41)34-29-18-24-16-25(40-49-38(5,6)39(7,8)50-40)12-13-28(24)45(29)35(47-30(34)19-23)32-15-14-31(51-32)22-10-11-22;1-2/h12-20,22,35H,9-11,21H2,1-8H3,(H,42,43);1-2H3.

What are the key properties of tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane?

tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane has a molecular weight of 740.75 g/mol, XLogP of 9.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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]methyl]-N-ethylcarbamate;ethane is sourced from PubChem (CID 144668752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).