methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate

C46H52FN9O6 — CID 123902840

About methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (PubChem CID 123902840) has the molecular formula C46H52FN9O6 and a molecular weight of 845.98 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
• PubChem CID: 123902840
• Molecular Formula: C46H52FN9O6
• Molecular Weight: 845.98 g/mol
• Exact Mass: 845.40
• IUPAC Name: methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
• SMILES: CCNC(=O)COc1cccc(C2Oc3cc(-c4cnc(C5CCCN5)[nH]4)cc(F)c3-c3cc4cc(-c5cnc(C6CCCN6C(O)C(NC(=O)OC)C(C)C)[nH]5)ccc4n32)c1
• InChI: InChI=1S/C46H52FN9O6/c1-5-48-39(57)24-61-30-10-6-9-27(18-30)45-56-35-14-13-26(33-22-51-43(53-33)36-12-8-16-55(36)44(58)41(25(2)3)54-46(59)60-4)17-29(35)20-37(56)40-31(47)19-28(21-38(40)62-45)34-23-50-42(52-34)32-11-7-15-49-32/h6,9-10,13-14,17-23,25,32,36,41,44-45,49,58H,5,7-8,11-12,15-16,24H2,1-4H3,(H,48,57)(H,50,52)(H,51,53)(H,54,59)
• InChIKey: OLIPPPOINBYLLD-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 183.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	845.98
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (CID 123902840) is methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is CCNC(=O)COc1cccc(C2Oc3cc(-c4cnc(C5CCCN5)[nH]4)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-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

The InChIKey is OLIPPPOINBYLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52FN9O6/c1-5-48-39(57)24-61-30-10-6-9-27(18-30)45-56-35-14-13-26(33-22-51-43(53-33)36-12-8-16-55(36)44(58)41(25(2)3)54-46(59)60-4)17-29(35)20-37(56)40-31(47)19-28(21-38(40)62-45)34-23-50-42(52-34)32-11-7-15-49-32/h6,9-10,13-14,17-23,25,32,36,41,44-45,49,58H,5,7-8,11-12,15-16,24H2,1-4H3,(H,48,57)(H,50,52)(H,51,53)(H,54,59).

What are the key properties of methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate has a molecular weight of 845.98 g/mol, XLogP of 6.94, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-fluoro-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123902840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).