1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one

C28H36FN4O2+ — CID 123318870

About 1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one

1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one (PubChem CID 123318870) has the molecular formula C28H36FN4O2+ and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one
• PubChem CID: 123318870
• Molecular Formula: C28H36FN4O2+
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.28
• IUPAC Name: 1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one
• SMILES: CC(C)CCCC(=O)N1CCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(C)C)C3=N2)CC1C
• InChI: InChI=1S/C28H36FN4O2/c1-18(2)7-6-8-26(34)32-14-13-31(16-20(32)5)28(35)24-17-33-25(21-9-11-22(29)12-10-21)15-23(19(3)4)27(33)30-24/h9-12,15,17-20H,6-8,13-14,16H2,1-5H3/q+1
• InChIKey: LYBLAIVSDRNFBN-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 55.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one?

The IUPAC name of 1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one (CID 123318870) is 1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one.

What is the SMILES notation for 1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one?

The canonical SMILES for 1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one is CC(C)CCCC(=O)N1CCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(C)C)C3=N2)CC1C.

What is the InChIKey of 1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one?

The InChIKey is LYBLAIVSDRNFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN4O2/c1-18(2)7-6-8-26(34)32-14-13-31(16-20(32)5)28(35)24-17-33-25(21-9-11-22(29)12-10-21)15-23(19(3)4)27(33)30-24/h9-12,15,17-20H,6-8,13-14,16H2,1-5H3/q+1.

What are the key properties of 1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one?

1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one has a molecular weight of 479.62 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]-5-methylhexan-1-one is sourced from PubChem (CID 123318870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).