methyl N-[1-[2-[5-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H49BFN5O6S — CID 123722371

About methyl N-[1-[2-[5-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123722371) has the molecular formula C43H49BFN5O6S and a molecular weight of 793.77 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123722371
• Molecular Formula: C43H49BFN5O6S
• Molecular Weight: 793.77 g/mol
• Exact Mass: 793.35
• IUPAC Name: methyl N-[1-[2-[5-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(CC4CC4)s2)n2c-3cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C43H49BFN5O6S/c1-23(2)37(48-41(52)53-7)39(51)49-16-8-9-32(49)38-46-22-30(47-38)25-19-29(45)36-33-20-26-18-27(44-55-42(3,4)43(5,6)56-44)12-14-31(26)50(33)40(54-34(36)21-25)35-15-13-28(57-35)17-24-10-11-24/h12-15,18-24,32,37,40H,8-11,16-17H2,1-7H3,(H,46,47)(H,48,52)
• InChIKey: OBVUNMCHEJJIHI-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 119.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.77
LogP ≤ 5	8.13
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-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123722371) is methyl N-[1-[2-[5-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(CC4CC4)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-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OBVUNMCHEJJIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49BFN5O6S/c1-23(2)37(48-41(52)53-7)39(51)49-16-8-9-32(49)38-46-22-30(47-38)25-19-29(45)36-33-20-26-18-27(44-55-42(3,4)43(5,6)56-44)12-14-31(26)50(33)40(54-34(36)21-25)35-15-13-28(57-35)17-24-10-11-24/h12-15,18-24,32,37,40H,8-11,16-17H2,1-7H3,(H,46,47)(H,48,52).

What are the key properties of methyl N-[1-[2-[5-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 793.77 g/mol, XLogP of 8.13, 9 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-[6-[5-(cyclopropylmethyl)thiophen-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123722371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).