tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane

C117H144BBrF4N12O18 — CID 162068434

About tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane

tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane (PubChem CID 162068434) has the molecular formula C117H144BBrF4N12O18 and a molecular weight of 2173.21 g/mol. Its IUPAC name is tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane.

Molecular Properties

• Compound Name: tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane
• PubChem CID: 162068434
• Molecular Formula: C117H144BBrF4N12O18
• Molecular Weight: 2173.21 g/mol
• Exact Mass: 2170.99
• IUPAC Name: tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane
• SMILES: C.CC(C)(C)OC(=O)N1C2CC[C@@H](C2)[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CCC(C7)N6C(=O)OC(C)(C)C)n(C(=O)OC(C)(C)C)c5c4)ccc2-3)n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C55H64F2N6O8.C32H34BrF2N3O4.C29H42BN3O6.CH4/c1-50(2,3)68-46(64)60-29-54(21-22-54)27-41(60)44-58-28-42(63(44)49(67)71-53(10,11)12)32-15-19-36-35-18-14-30(24-37(35)55(56,57)38(36)25-32)31-16-20-39-40(26-31)62(48(66)70-52(7,8)9)45(59-39)43-33-13-17-34(23-33)61(43)47(65)69-51(4,5)6;1-29(2,3)41-27(39)37-17-31(11-12-31)15-24(37)26-36-16-25(38(26)28(40)42-30(4,5)6)18-7-9-20-21-10-8-19(33)14-23(21)32(34,35)22(20)13-18;1-26(2,3)36-24(34)32-19-13-11-17(15-19)22(32)23-31-20-14-12-18(30-38-28(7,8)29(9,10)39-30)16-21(20)33(23)25(35)37-27(4,5)6;/h14-16,18-20,24-26,28,33-34,41,43H,13,17,21-23,27,29H2,1-12H3;7-10,13-14,16,24H,11-12,15,17H2,1-6H3;12,14,16-17,19,22H,11,13,15H2,1-10H3;1H4/t33-,34?,41-,43-;24-;17-,19?,22-;/m000./s1
• InChIKey: ZATIUBMSWARUDF-DJTQCVNUSA-N
• XLogP: 28.07
• TPSA: 313.10 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 8
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2173.21
LogP ≤ 5	28.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane?

The IUPAC name of tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane (CID 162068434) is tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane.

What is the SMILES notation for tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane?

The canonical SMILES for tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1C2CC[C@@H](C2)[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CCC(C7)N6C(=O)OC(C)(C)C)n(C(=O)OC(C)(C)C)c5c4)ccc2-3)n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)n1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane?

The InChIKey is ZATIUBMSWARUDF-DJTQCVNUSA-N. The full InChI is InChI=1S/C55H64F2N6O8.C32H34BrF2N3O4.C29H42BN3O6.CH4/c1-50(2,3)68-46(64)60-29-54(21-22-54)27-41(60)44-58-28-42(63(44)49(67)71-53(10,11)12)32-15-19-36-35-18-14-30(24-37(35)55(56,57)38(36)25-32)31-16-20-39-40(26-31)62(48(66)70-52(7,8)9)45(59-39)43-33-13-17-34(23-33)61(43)47(65)69-51(4,5)6;1-29(2,3)41-27(39)37-17-31(11-12-31)15-24(37)26-36-16-25(38(26)28(40)42-30(4,5)6)18-7-9-20-21-10-8-19(33)14-23(21)32(34,35)22(20)13-18;1-26(2,3)36-24(34)32-19-13-11-17(15-19)22(32)23-31-20-14-12-18(30-38-28(7,8)29(9,10)39-30)16-21(20)33(23)25(35)37-27(4,5)6;/h14-16,18-20,24-26,28,33-34,41,43H,13,17,21-23,27,29H2,1-12H3;7-10,13-14,16,24H,11-12,15,17H2,1-6H3;12,14,16-17,19,22H,11,13,15H2,1-10H3;1H4/t33-,34?,41-,43-;24-;17-,19?,22-;/m000./s1.

What are the key properties of tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane?

tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane has a molecular weight of 2173.21 g/mol, XLogP of 28.07, 8 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[9,9-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]imidazol-4-yl]fluoren-2-yl]-2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate;tert-butyl 2-[(3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-1-carboxylate;methane is sourced from PubChem (CID 162068434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).