benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate

C45H44FN7O4 — CID 77432841

About benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate

benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate (PubChem CID 77432841) has the molecular formula C45H44FN7O4 and a molecular weight of 765.89 g/mol. Its IUPAC name is benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate
• PubChem CID: 77432841
• Molecular Formula: C45H44FN7O4
• Molecular Weight: 765.89 g/mol
• Exact Mass: 765.34
• IUPAC Name: benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate
• SMILES: CN(C)C(C(=O)N1CC(F)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5COC6(CC6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C45H44FN7O4/c1-51(2)40(34-11-7-4-8-12-34)43(54)52-26-35(46)23-38(52)41-47-24-36(49-41)32-17-13-30(14-18-32)31-15-19-33(20-16-31)37-25-48-42(50-37)39-28-57-45(21-22-45)53(39)44(55)56-27-29-9-5-3-6-10-29/h3-20,24-25,35,38-40H,21-23,26-28H2,1-2H3,(H,47,49)(H,48,50)
• InChIKey: RUYSUIIIUKVVNN-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 119.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.89
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate?

The IUPAC name of benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate (CID 77432841) is benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate.

What is the SMILES notation for benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate?

The canonical SMILES for benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate is CN(C)C(C(=O)N1CC(F)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5COC6(CC6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate?

The InChIKey is RUYSUIIIUKVVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44FN7O4/c1-51(2)40(34-11-7-4-8-12-34)43(54)52-26-35(46)23-38(52)41-47-24-36(49-41)32-17-13-30(14-18-32)31-15-19-33(20-16-31)37-25-48-42(50-37)39-28-57-45(21-22-45)53(39)44(55)56-27-29-9-5-3-6-10-29/h3-20,24-25,35,38-40H,21-23,26-28H2,1-2H3,(H,47,49)(H,48,50).

What are the key properties of benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate?

benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate has a molecular weight of 765.89 g/mol, XLogP of 8.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate is sourced from PubChem (CID 77432841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).