methyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate

C22H21FN4O3 — CID 129029946

IUPACmethyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate
SMILESCOC(=O)c1cc(/C=N/c2cccc(F)c2C)c2nc(N3CCOCC3)cnc2c1
InChIInChI=1S/C22H21FN4O3/c1-14-17(23)4-3-5-18(14)24-12-16-10-15(22(28)29-2)11-19-21(16)26-20(13-25-19)27-6-8-30-9-7-27/h3-5,10-13H,6-9H2,1-2H3/b24-12+
InChIKeyDPVURASDRUJRTQ-WYMPLXKRSA-N
MW408.43 g/mol
LogP3.45
Rot. Bonds4

About methyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate

methyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate (PubChem CID 129029946) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is methyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate
PubChem CID129029946
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Namemethyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate
SMILESCOC(=O)c1cc(/C=N/c2cccc(F)c2C)c2nc(N3CCOCC3)cnc2c1
InChIInChI=1S/C22H21FN4O3/c1-14-17(23)4-3-5-18(14)24-12-16-10-15(22(28)29-2)11-19-21(16)26-20(13-25-19)27-6-8-30-9-7-27/h3-5,10-13H,6-9H2,1-2H3/b24-12+
InChIKeyDPVURASDRUJRTQ-WYMPLXKRSA-N
XLogP3.45
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate?
The IUPAC name of methyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate (CID 129029946) is methyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate is COC(=O)c1cc(/C=N/c2cccc(F)c2C)c2nc(N3CCOCC3)cnc2c1.
What is the InChIKey of methyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate?
The InChIKey is DPVURASDRUJRTQ-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-14-17(23)4-3-5-18(14)24-12-16-10-15(22(28)29-2)11-19-21(16)26-20(13-25-19)27-6-8-30-9-7-27/h3-5,10-13H,6-9H2,1-2H3/b24-12+.
What are the key properties of methyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate?
methyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(3-fluoro-2-methylphenyl)iminomethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate is sourced from PubChem (CID 129029946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).