methyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate

C44H46F2N8O6 — CID 157398565

IUPACmethyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate
SMILESCOC(=O)c1cc(C(C)Nc2cccc(F)c2)c2nc(N3CCOCC3)cnc2c1.COC(=O)c1cc(C(C)Nc2cccc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIInChI=1S/2C22H23FN4O3/c2*1-14(25-17-5-3-4-16(23)12-17)18-10-15(22(28)29-2)11-19-21(18)26-20(13-24-19)27-6-8-30-9-7-27/h2*3-5,10-14,25H,6-9H2,1-2H3
InChIKeyBMWJVQOQIWKZAD-UHFFFAOYSA-N
MW820.90 g/mol
LogP7.13
Rot. Bonds10

About methyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate

methyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate (PubChem CID 157398565) has the molecular formula C44H46F2N8O6 and a molecular weight of 820.90 g/mol. Its IUPAC name is methyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate
PubChem CID157398565
Molecular FormulaC44H46F2N8O6
Molecular Weight820.90 g/mol
Exact Mass820.35
IUPAC Namemethyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate
SMILESCOC(=O)c1cc(C(C)Nc2cccc(F)c2)c2nc(N3CCOCC3)cnc2c1.COC(=O)c1cc(C(C)Nc2cccc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIInChI=1S/2C22H23FN4O3/c2*1-14(25-17-5-3-4-16(23)12-17)18-10-15(22(28)29-2)11-19-21(18)26-20(13-24-19)27-6-8-30-9-7-27/h2*3-5,10-14,25H,6-9H2,1-2H3
InChIKeyBMWJVQOQIWKZAD-UHFFFAOYSA-N
XLogP7.13
TPSA153.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.90
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

Ethyl 4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzoate
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CID 156013079
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156018983
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156019572
US10781185, Example 90
CID 50991489
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CID 162657114
Ethyl 2,3-bis(4-phenylpiperidin-1-yl)quinoxaline-6-carboxylate
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3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide
CID 118453908
3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide
CID 118463576
2-(4-Fluorophenyl)-3-[6-[(morpholin-4-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-1-yl]quinoxaline-6-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate?
The IUPAC name of methyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate (CID 157398565) is methyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate is COC(=O)c1cc(C(C)Nc2cccc(F)c2)c2nc(N3CCOCC3)cnc2c1.COC(=O)c1cc(C(C)Nc2cccc(F)c2)c2nc(N3CCOCC3)cnc2c1.
What is the InChIKey of methyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate?
The InChIKey is BMWJVQOQIWKZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23FN4O3/c2*1-14(25-17-5-3-4-16(23)12-17)18-10-15(22(28)29-2)11-19-21(18)26-20(13-24-19)27-6-8-30-9-7-27/h2*3-5,10-14,25H,6-9H2,1-2H3.
What are the key properties of methyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate?
methyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate has a molecular weight of 820.90 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate is sourced from PubChem (CID 157398565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).