3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C29H26FN5O2 — CID 118463964

About 3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463964) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• PubChem CID: 118463964
• Molecular Formula: C29H26FN5O2
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.21
• IUPAC Name: 3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• SMILES: CCOc1cccc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c1
• InChI: InChI=1S/C29H26FN5O2/c1-2-37-23-6-3-5-20(17-23)28-27(19-8-11-22(30)12-9-19)34-24-13-10-21(18-25(24)35-28)29(36)33-14-4-7-26-31-15-16-32-26/h3,5-6,8-13,15-18H,2,4,7,14H2,1H3,(H,31,32)(H,33,36)
• InChIKey: MDWKWQQNWMQMHD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The IUPAC name of 3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463964) is 3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

What is the SMILES notation for 3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The canonical SMILES for 3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is CCOc1cccc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c1.

What is the InChIKey of 3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The InChIKey is MDWKWQQNWMQMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2/c1-2-37-23-6-3-5-20(17-23)28-27(19-8-11-22(30)12-9-19)34-24-13-10-21(18-25(24)35-28)29(36)33-14-4-7-26-31-15-16-32-26/h3,5-6,8-13,15-18H,2,4,7,14H2,1H3,(H,31,32)(H,33,36).

What are the key properties of 3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).