(2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C53H59FN8O2 — CID 143849208

About (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 143849208) has the molecular formula C53H59FN8O2 and a molecular weight of 859.11 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 143849208
• Molecular Formula: C53H59FN8O2
• Molecular Weight: 859.11 g/mol
• Exact Mass: 858.47
• IUPAC Name: (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: C=C1CCN(C(=O)[C@@H](c2ccccc2)N(CC)CC)[C@@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2F)[nH]1
• InChI: InChI=1S/C53H59FN8O2/c1-6-59(7-2)48(35-17-12-10-13-18-35)52(63)61-29-16-21-45(61)50-56-43-27-24-39-31-37(22-25-40(39)46(43)58-50)38-23-26-41(42(54)32-38)44-33-55-51(57-44)47-34(5)28-30-62(47)53(64)49(60(8-3)9-4)36-19-14-11-15-20-36/h10-15,17-20,22-23,25-26,31-33,45,47-49H,5-9,16,21,24,27-30H2,1-4H3,(H,55,57)(H,56,58)/t45-,47-,48+,49+/m0/s1
• InChIKey: IGLBMZVHBHSWRN-XHFUMDAPSA-N
• XLogP: 10.03
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.11
LogP ≤ 5	10.03
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 (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 143849208) is (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is C=C1CCN(C(=O)[C@@H](c2ccccc2)N(CC)CC)[C@@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2F)[nH]1.

What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is IGLBMZVHBHSWRN-XHFUMDAPSA-N. The full InChI is InChI=1S/C53H59FN8O2/c1-6-59(7-2)48(35-17-12-10-13-18-35)52(63)61-29-16-21-45(61)50-56-43-27-24-39-31-37(22-25-40(39)46(43)58-50)38-23-26-41(42(54)32-38)44-33-55-51(57-44)47-34(5)28-30-62(47)53(64)49(60(8-3)9-4)36-19-14-11-15-20-36/h10-15,17-20,22-23,25-26,31-33,45,47-49H,5-9,16,21,24,27-30H2,1-4H3,(H,55,57)(H,56,58)/t45-,47-,48+,49+/m0/s1.

What are the key properties of (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 859.11 g/mol, XLogP of 10.03, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 143849208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).