methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate

C28H26FN7O3 — CID 166923615

IUPACmethyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2nc(-c3ccc4ncc(OCCN)nc4c3)c(-c3cccc(C)n3)[nH]2)ccc1F
InChIInChI=1S/C28H26FN7O3/c1-16-4-3-5-22(33-16)27-26(17-6-9-21-23(12-17)34-25(15-32-21)39-11-10-30)35-24(36-27)14-31-18-7-8-20(29)19(13-18)28(37)38-2/h3-9,12-13,15,31H,10-11,14,30H2,1-2H3,(H,35,36)
InChIKeyVMCUCMAIYJQOJJ-UHFFFAOYSA-N
MW527.56 g/mol
LogP4.27
Rot. Bonds9

About methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate

methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate (PubChem CID 166923615) has the molecular formula C28H26FN7O3 and a molecular weight of 527.56 g/mol. Its IUPAC name is methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate
PubChem CID166923615
Molecular FormulaC28H26FN7O3
Molecular Weight527.56 g/mol
Exact Mass527.21
IUPAC Namemethyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2nc(-c3ccc4ncc(OCCN)nc4c3)c(-c3cccc(C)n3)[nH]2)ccc1F
InChIInChI=1S/C28H26FN7O3/c1-16-4-3-5-22(33-16)27-26(17-6-9-21-23(12-17)34-25(15-32-21)39-11-10-30)35-24(36-27)14-31-18-7-8-20(29)19(13-18)28(37)38-2/h3-9,12-13,15,31H,10-11,14,30H2,1-2H3,(H,35,36)
InChIKeyVMCUCMAIYJQOJJ-UHFFFAOYSA-N
XLogP4.27
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate (CID 166923615) is methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate is COC(=O)c1cc(NCc2nc(-c3ccc4ncc(OCCN)nc4c3)c(-c3cccc(C)n3)[nH]2)ccc1F.
What is the InChIKey of methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate?
The InChIKey is VMCUCMAIYJQOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O3/c1-16-4-3-5-22(33-16)27-26(17-6-9-21-23(12-17)34-25(15-32-21)39-11-10-30)35-24(36-27)14-31-18-7-8-20(29)19(13-18)28(37)38-2/h3-9,12-13,15,31H,10-11,14,30H2,1-2H3,(H,35,36).
What are the key properties of methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate?
methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate has a molecular weight of 527.56 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate is sourced from PubChem (CID 166923615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).