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

C29H26FN5O2 — CID 118463964

IUPAC3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESCCOc1cccc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c1
InChIInChI=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)
InChIKeyMDWKWQQNWMQMHD-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.59
Rot. Bonds9

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 Name3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118463964
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name3-(3-ethoxyphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESCCOc1cccc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c1
InChIInChI=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)
InChIKeyMDWKWQQNWMQMHD-UHFFFAOYSA-N
XLogP5.59
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.59
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-(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).