methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H51F2N7O4 — CID 123318217

About methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123318217) has the molecular formula C47H51F2N7O4 and a molecular weight of 815.97 g/mol. Its IUPAC name is methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123318217
• Molecular Formula: C47H51F2N7O4
• Molecular Weight: 815.97 g/mol
• Exact Mass: 815.40
• IUPAC Name: methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6C7CCC(C7)N6C(=O)CC(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C47H51F2N7O4/c1-24(2)16-39(57)56-30-10-6-29(17-30)41(56)43-51-35-13-9-27(20-36(35)52-43)26-7-11-31-32-12-8-28(19-34(32)47(48,49)33(31)18-26)37-22-50-42(53-37)38-21-46(14-15-46)23-55(38)44(58)40(25(3)4)54-45(59)60-5/h7-9,11-13,18-20,22,24-25,29-30,38,40-41H,6,10,14-17,21,23H2,1-5H3,(H,50,53)(H,51,52)(H,54,59)
• InChIKey: VGXXQPDZDGVBIF-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.97
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123318217) is methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6C7CCC(C7)N6C(=O)CC(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VGXXQPDZDGVBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51F2N7O4/c1-24(2)16-39(57)56-30-10-6-29(17-30)41(56)43-51-35-13-9-27(20-36(35)52-43)26-7-11-31-32-12-8-28(19-34(32)47(48,49)33(31)18-26)37-22-50-42(53-37)38-21-46(14-15-46)23-55(38)44(58)40(25(3)4)54-45(59)60-5/h7-9,11-13,18-20,22,24-25,29-30,38,40-41H,6,10,14-17,21,23H2,1-5H3,(H,50,53)(H,51,52)(H,54,59).

What are the key properties of methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 815.97 g/mol, XLogP of 9.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123318217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).