methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C57H68F3N9O8 — CID 123512571

About methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123512571) has the molecular formula C57H68F3N9O8 and a molecular weight of 1064.22 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123512571
• Molecular Formula: C57H68F3N9O8
• Molecular Weight: 1064.22 g/mol
• Exact Mass: 1063.51
• IUPAC Name: methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCNC(C(=O)N1CC(F)CC1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OCCOC4CCCCC4)c2)n2c-3cc3cc(-c4cnc(C5CC(F)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C57H68F3N9O8/c1-31(2)50(63-30-73-5)54(70)67-28-37(58)24-46(67)53-62-27-43(65-53)35-21-41(60)49-45-22-36-19-33(42-26-61-52(64-42)47-25-38(59)29-68(47)55(71)51(32(3)4)66-57(72)74-6)15-16-44(36)69(45)56(77-48(49)23-35)34-11-10-14-40(20-34)76-18-17-75-39-12-8-7-9-13-39/h10-11,14-16,19-23,26-27,31-32,37-39,46-47,50-51,56,63H,7-9,12-13,17-18,24-25,28-30H2,1-6H3,(H,61,64)(H,62,65)(H,66,72)
• InChIKey: MBHGYOGIWUKDFQ-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 190.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.22
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123512571) is methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCNC(C(=O)N1CC(F)CC1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OCCOC4CCCCC4)c2)n2c-3cc3cc(-c4cnc(C5CC(F)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MBHGYOGIWUKDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68F3N9O8/c1-31(2)50(63-30-73-5)54(70)67-28-37(58)24-46(67)53-62-27-43(65-53)35-21-41(60)49-45-22-36-19-33(42-26-61-52(64-42)47-25-38(59)29-68(47)55(71)51(32(3)4)66-57(72)74-6)15-16-44(36)69(45)56(77-48(49)23-35)34-11-10-14-40(20-34)76-18-17-75-39-12-8-7-9-13-39/h10-11,14-16,19-23,26-27,31-32,37-39,46-47,50-51,56,63H,7-9,12-13,17-18,24-25,28-30H2,1-6H3,(H,61,64)(H,62,65)(H,66,72).

What are the key properties of methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1064.22 g/mol, XLogP of 9.72, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[3-(2-cyclohexyloxyethoxy)phenyl]-1-fluoro-3-[2-[4-fluoro-1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123512571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).