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

C54H56F5N9O5 — CID 123832023

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

methyl N-[1-[2-[5-[6-[4-(3,5-difluorophenyl)phenyl]-1-fluoro-10-[2-[4-fluoro-1-[1-hydroxy-3-methyl-2-(methylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123832023) has the molecular formula C54H56F5N9O5 and a molecular weight of 1006.09 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[4-(3,5-difluorophenyl)phenyl]-1-fluoro-10-[2-[4-fluoro-1-[1-hydroxy-3-methyl-2-(methylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[4-(3,5-difluorophenyl)phenyl]-1-fluoro-10-[2-[4-fluoro-1-[1-hydroxy-3-methyl-2-(methylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123832023
• Molecular Formula: C54H56F5N9O5
• Molecular Weight: 1006.09 g/mol
• Exact Mass: 1005.43
• IUPAC Name: methyl N-[1-[2-[5-[6-[4-(3,5-difluorophenyl)phenyl]-1-fluoro-10-[2-[4-fluoro-1-[1-hydroxy-3-methyl-2-(methylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CNC(C(C)C)C(O)N1CC(F)CC1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(-c4cc(F)cc(F)c4)cc3)Oc3cc(-c4cnc(C5CC(F)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1
• InChI: InChI=1S/C54H56F5N9O5/c1-26(2)47(60-5)51(69)66-24-36(57)20-43(66)49-61-22-39(63-49)30-11-12-41-33(13-30)17-42-46-38(59)16-32(18-45(46)73-53(68(41)42)29-9-7-28(8-10-29)31-14-34(55)19-35(56)15-31)40-23-62-50(64-40)44-21-37(58)25-67(44)52(70)48(27(3)4)65-54(71)72-6/h7-19,22-23,26-27,36-37,43-44,47-48,51,53,60,69H,20-21,24-25H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)
• InChIKey: DAFBGMHQCYMXCV-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 165.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.09
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[4-(3,5-difluorophenyl)phenyl]-1-fluoro-10-[2-[4-fluoro-1-[1-hydroxy-3-methyl-2-(methylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[4-(3,5-difluorophenyl)phenyl]-1-fluoro-10-[2-[4-fluoro-1-[1-hydroxy-3-methyl-2-(methylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123832023) is methyl N-[1-[2-[5-[6-[4-(3,5-difluorophenyl)phenyl]-1-fluoro-10-[2-[4-fluoro-1-[1-hydroxy-3-methyl-2-(methylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[4-(3,5-difluorophenyl)phenyl]-1-fluoro-10-[2-[4-fluoro-1-[1-hydroxy-3-methyl-2-(methylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[4-(3,5-difluorophenyl)phenyl]-1-fluoro-10-[2-[4-fluoro-1-[1-hydroxy-3-methyl-2-(methylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CNC(C(C)C)C(O)N1CC(F)CC1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(-c4cc(F)cc(F)c4)cc3)Oc3cc(-c4cnc(C5CC(F)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1.

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

The InChIKey is DAFBGMHQCYMXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56F5N9O5/c1-26(2)47(60-5)51(69)66-24-36(57)20-43(66)49-61-22-39(63-49)30-11-12-41-33(13-30)17-42-46-38(59)16-32(18-45(46)73-53(68(41)42)29-9-7-28(8-10-29)31-14-34(55)19-35(56)15-31)40-23-62-50(64-40)44-21-37(58)25-67(44)52(70)48(27(3)4)65-54(71)72-6/h7-19,22-23,26-27,36-37,43-44,47-48,51,53,60,69H,20-21,24-25H2,1-6H3,(H,61,63)(H,62,64)(H,65,71).

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

methyl N-[1-[2-[5-[6-[4-(3,5-difluorophenyl)phenyl]-1-fluoro-10-[2-[4-fluoro-1-[1-hydroxy-3-methyl-2-(methylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1006.09 g/mol, XLogP of 9.75, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[4-(3,5-difluorophenyl)phenyl]-1-fluoro-10-[2-[4-fluoro-1-[1-hydroxy-3-methyl-2-(methylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123832023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).