tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C45H46F2N6O4 — CID 123702303

About tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 123702303) has the molecular formula C45H46F2N6O4 and a molecular weight of 772.90 g/mol. Its IUPAC name is tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 123702303
• Molecular Formula: C45H46F2N6O4
• Molecular Weight: 772.90 g/mol
• Exact Mass: 772.35
• IUPAC Name: tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6C7C=CC(C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1
• InChI: InChI=1S/C45H46F2N6O4/c1-42(2,3)56-40(54)52-23-44(15-16-44)21-36(52)38-48-22-35(51-38)26-9-13-30-29-12-8-24(18-31(29)45(46,47)32(30)19-26)25-10-14-33-34(20-25)50-39(49-33)37-27-7-11-28(17-27)53(37)41(55)57-43(4,5)6/h7-14,18-20,22,27-28,36-37H,15-17,21,23H2,1-6H3,(H,48,51)(H,49,50)
• InChIKey: FCQQOCWRJWIRNN-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.90
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 123702303) is tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6C7C=CC(C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1.

What is the InChIKey of tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is FCQQOCWRJWIRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F2N6O4/c1-42(2,3)56-40(54)52-23-44(15-16-44)21-36(52)38-48-22-35(51-38)26-9-13-30-29-12-8-24(18-31(29)45(46,47)32(30)19-26)25-10-14-33-34(20-25)50-39(49-33)37-27-7-11-28(17-27)53(37)41(55)57-43(4,5)6/h7-14,18-20,22,27-28,36-37H,15-17,21,23H2,1-6H3,(H,48,51)(H,49,50).

What are the key properties of tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?

tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 772.90 g/mol, XLogP of 10.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 123702303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).