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

C29H26FN5O2 — CID 118463746

IUPAC3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide
SMILESCC(Oc1nc2ccc(C(=O)NCCCc3ncc[nH]3)cc2nc1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C29H26FN5O2/c1-19(20-6-3-2-4-7-20)37-29-27(21-9-12-23(30)13-10-21)34-25-18-22(11-14-24(25)35-29)28(36)33-15-5-8-26-31-16-17-32-26/h2-4,6-7,9-14,16-19H,5,8,15H2,1H3,(H,31,32)(H,33,36)
InChIKeyHXWJRUOJNKDNQY-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.66
Rot. Bonds9

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

3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide (PubChem CID 118463746) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide
PubChem CID118463746
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide
SMILESCC(Oc1nc2ccc(C(=O)NCCCc3ncc[nH]3)cc2nc1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C29H26FN5O2/c1-19(20-6-3-2-4-7-20)37-29-27(21-9-12-23(30)13-10-21)34-25-18-22(11-14-24(25)35-29)28(36)33-15-5-8-26-31-16-17-32-26/h2-4,6-7,9-14,16-19H,5,8,15H2,1H3,(H,31,32)(H,33,36)
InChIKeyHXWJRUOJNKDNQY-UHFFFAOYSA-N
XLogP5.66
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 ≤ 55.66
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-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide (CID 118463746) is 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide is CC(Oc1nc2ccc(C(=O)NCCCc3ncc[nH]3)cc2nc1-c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide?
The InChIKey is HXWJRUOJNKDNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2/c1-19(20-6-3-2-4-7-20)37-29-27(21-9-12-23(30)13-10-21)34-25-18-22(11-14-24(25)35-29)28(36)33-15-5-8-26-31-16-17-32-26/h2-4,6-7,9-14,16-19H,5,8,15H2,1H3,(H,31,32)(H,33,36).
What are the key properties of 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide?
3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1-phenylethoxy)quinoxaline-6-carboxamide is sourced from PubChem (CID 118463746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).