3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C29H25F2N5O2 — CID 118463479

IUPAC3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESCCOc1ccc(F)c(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H25F2N5O2/c1-2-38-21-10-11-23(31)22(17-21)28-27(18-5-8-20(30)9-6-18)35-24-12-7-19(16-25(24)36-28)29(37)34-13-3-4-26-32-14-15-33-26/h5-12,14-17H,2-4,13H2,1H3,(H,32,33)(H,34,37)
InChIKeyGHOGHNYTJFKQLJ-UHFFFAOYSA-N
MW513.55 g/mol
LogP5.73
Rot. Bonds9

About 3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463479) has the molecular formula C29H25F2N5O2 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118463479
Molecular FormulaC29H25F2N5O2
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESCCOc1ccc(F)c(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H25F2N5O2/c1-2-38-21-10-11-23(31)22(17-21)28-27(18-5-8-20(30)9-6-18)35-24-12-7-19(16-25(24)36-28)29(37)34-13-3-4-26-32-14-15-33-26/h5-12,14-17H,2-4,13H2,1H3,(H,32,33)(H,34,37)
InChIKeyGHOGHNYTJFKQLJ-UHFFFAOYSA-N
XLogP5.73
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463479) is 3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is CCOc1ccc(F)c(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is GHOGHNYTJFKQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O2/c1-2-38-21-10-11-23(31)22(17-21)28-27(18-5-8-20(30)9-6-18)35-24-12-7-19(16-25(24)36-28)29(37)34-13-3-4-26-32-14-15-33-26/h5-12,14-17H,2-4,13H2,1H3,(H,32,33)(H,34,37).
What are the key properties of 3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).