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

C39H40BF4N5O6S — CID 123728874

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

methyl N-[1-[2-[5-[1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123728874) has the molecular formula C39H40BF4N5O6S and a molecular weight of 793.65 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123728874
• Molecular Formula: C39H40BF4N5O6S
• Molecular Weight: 793.65 g/mol
• Exact Mass: 793.27
• IUPAC Name: methyl N-[1-[2-[5-[1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CCC(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1
• InChI: InChI=1S/C39H40BF4N5O6S/c1-7-24(47-36(51)52-6)34(50)48-14-8-9-27(48)33-45-19-25(46-33)20-16-23(41)32-28-17-21-15-22(40-54-37(2,3)38(4,5)55-40)10-11-26(21)49(28)35(53-29(32)18-20)30-12-13-31(56-30)39(42,43)44/h10-13,15-19,24,27,35H,7-9,14H2,1-6H3,(H,45,46)(H,47,51)
• InChIKey: CIEWATPWXXSJBG-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 119.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.65
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123728874) is methyl N-[1-[2-[5-[1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[5-[1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.

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

The InChIKey is CIEWATPWXXSJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40BF4N5O6S/c1-7-24(47-36(51)52-6)34(50)48-14-8-9-27(48)33-45-19-25(46-33)20-16-23(41)32-28-17-21-15-22(40-54-37(2,3)38(4,5)55-40)10-11-26(21)49(28)35(53-29(32)18-20)30-12-13-31(56-30)39(42,43)44/h10-13,15-19,24,27,35H,7-9,14H2,1-6H3,(H,45,46)(H,47,51).

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

methyl N-[1-[2-[5-[1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 793.65 g/mol, XLogP of 7.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123728874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).