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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate

C55H64F2N6O8 — CID 134355211

IUPACtert-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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)OC(C)(C)C)n5C(=O)OC(C)(C)C)ccc3-4)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C55H64F2N6O8/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/h14-16,18-20,24-26,28,33-34,41,43H,13,17,21-23,27,29H2,1-12H3/t33?,34?,41-,43?/m0/s1
InChIKeyMRHVXYXJJFKZNT-ORWAQUTOSA-N
MW975.15 g/mol
LogP13.18
Rot. Bonds4

About 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate (PubChem CID 134355211) has the molecular formula C55H64F2N6O8 and a molecular weight of 975.15 g/mol. Its IUPAC name is 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate
PubChem CID134355211
Molecular FormulaC55H64F2N6O8
Molecular Weight975.15 g/mol
Exact Mass974.48
IUPAC Nametert-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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)OC(C)(C)C)n5C(=O)OC(C)(C)C)ccc3-4)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C55H64F2N6O8/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/h14-16,18-20,24-26,28,33-34,41,43H,13,17,21-23,27,29H2,1-12H3/t33?,34?,41-,43?/m0/s1
InChIKeyMRHVXYXJJFKZNT-ORWAQUTOSA-N
XLogP13.18
TPSA147.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.15
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate?
The IUPAC name of 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate (CID 134355211) is 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate.
What is the SMILES notation for 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate?
The canonical SMILES for 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)OC(C)(C)C)n5C(=O)OC(C)(C)C)ccc3-4)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate?
The InChIKey is MRHVXYXJJFKZNT-ORWAQUTOSA-N. The full InChI is InChI=1S/C55H64F2N6O8/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/h14-16,18-20,24-26,28,33-34,41,43H,13,17,21-23,27,29H2,1-12H3/t33?,34?,41-,43?/m0/s1.
What are the key properties of 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate has a molecular weight of 975.15 g/mol, XLogP of 13.18, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzimidazole-1-carboxylate is sourced from PubChem (CID 134355211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).