3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide

C26H28FN5O2 — CID 129258501

IUPAC3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide
SMILESCOc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2CC(C)C)ccc1F
InChIInChI=1S/C26H28FN5O2/c1-16(2)13-22-25(17-6-8-19(27)23(15-17)34-3)32-21-14-18(7-9-20(21)31-22)26(33)30-10-4-5-24-28-11-12-29-24/h6-9,11-12,14-16H,4-5,10,13H2,1-3H3,(H,28,29)(H,30,33)
InChIKeyACZBKHJNSNZDAQ-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.73
Rot. Bonds9

About 3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide

3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide (PubChem CID 129258501) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide
PubChem CID129258501
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide
SMILESCOc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2CC(C)C)ccc1F
InChIInChI=1S/C26H28FN5O2/c1-16(2)13-22-25(17-6-8-19(27)23(15-17)34-3)32-21-14-18(7-9-20(21)31-22)26(33)30-10-4-5-24-28-11-12-29-24/h6-9,11-12,14-16H,4-5,10,13H2,1-3H3,(H,28,29)(H,30,33)
InChIKeyACZBKHJNSNZDAQ-UHFFFAOYSA-N
XLogP4.73
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.73
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-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide?
The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide (CID 129258501) is 3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide is COc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2CC(C)C)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide?
The InChIKey is ACZBKHJNSNZDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-16(2)13-22-25(17-6-8-19(27)23(15-17)34-3)32-21-14-18(7-9-20(21)31-22)26(33)30-10-4-5-24-28-11-12-29-24/h6-9,11-12,14-16H,4-5,10,13H2,1-3H3,(H,28,29)(H,30,33).
What are the key properties of 3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide?
3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(2-methylpropyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 129258501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).