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

C46H49F2N7O7 — CID 123544327

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

methyl N-[1-[2-[5-[1-fluoro-3-[2-(4-fluoropyrrolidin-2-yl)-1,3-oxazol-5-yl]-6-[3-(3-methoxypropoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123544327) has the molecular formula C46H49F2N7O7 and a molecular weight of 849.94 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[1-fluoro-3-[2-(4-fluoropyrrolidin-2-yl)-1,3-oxazol-5-yl]-6-[3-(3-methoxypropoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[1-fluoro-3-[2-(4-fluoropyrrolidin-2-yl)-1,3-oxazol-5-yl]-6-[3-(3-methoxypropoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123544327
• Molecular Formula: C46H49F2N7O7
• Molecular Weight: 849.94 g/mol
• Exact Mass: 849.37
• IUPAC Name: methyl N-[1-[2-[5-[1-fluoro-3-[2-(4-fluoropyrrolidin-2-yl)-1,3-oxazol-5-yl]-6-[3-(3-methoxypropoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCCCOc1cccc(C2Oc3cc(-c4cnc(C5CC(F)CN5)o4)cc(F)c3-c3cc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4n32)c1
• InChI: InChI=1S/C46H49F2N7O7/c1-25(2)41(53-46(57)59-4)44(56)54-13-6-10-36(54)42-50-23-34(52-42)26-11-12-35-28(16-26)19-37-40-32(48)18-29(39-24-51-43(61-39)33-21-30(47)22-49-33)20-38(40)62-45(55(35)37)27-8-5-9-31(17-27)60-15-7-14-58-3/h5,8-9,11-12,16-20,23-25,30,33,36,41,45,49H,6-7,10,13-15,21-22H2,1-4H3,(H,50,52)(H,53,57)
• InChIKey: DLYWBFBVOAVMTH-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 158.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.94
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[5-[1-fluoro-3-[2-(4-fluoropyrrolidin-2-yl)-1,3-oxazol-5-yl]-6-[3-(3-methoxypropoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123544327) is methyl N-[1-[2-[5-[1-fluoro-3-[2-(4-fluoropyrrolidin-2-yl)-1,3-oxazol-5-yl]-6-[3-(3-methoxypropoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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-[1-fluoro-3-[2-(4-fluoropyrrolidin-2-yl)-1,3-oxazol-5-yl]-6-[3-(3-methoxypropoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[1-fluoro-3-[2-(4-fluoropyrrolidin-2-yl)-1,3-oxazol-5-yl]-6-[3-(3-methoxypropoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCCCOc1cccc(C2Oc3cc(-c4cnc(C5CC(F)CN5)o4)cc(F)c3-c3cc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4n32)c1.

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

The InChIKey is DLYWBFBVOAVMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F2N7O7/c1-25(2)41(53-46(57)59-4)44(56)54-13-6-10-36(54)42-50-23-34(52-42)26-11-12-35-28(16-26)19-37-40-32(48)18-29(39-24-51-43(61-39)33-21-30(47)22-49-33)20-38(40)62-45(55(35)37)27-8-5-9-31(17-27)60-15-7-14-58-3/h5,8-9,11-12,16-20,23-25,30,33,36,41,45,49H,6-7,10,13-15,21-22H2,1-4H3,(H,50,52)(H,53,57).

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

methyl N-[1-[2-[5-[1-fluoro-3-[2-(4-fluoropyrrolidin-2-yl)-1,3-oxazol-5-yl]-6-[3-(3-methoxypropoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 849.94 g/mol, XLogP of 8.26, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[1-fluoro-3-[2-(4-fluoropyrrolidin-2-yl)-1,3-oxazol-5-yl]-6-[3-(3-methoxypropoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123544327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).