ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate

C36H30F2N2O3 — CID 68813402

IUPACethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(CN(C)Cc3ccccc3)c(-c3cc4ccccc4o3)cc(Cc3c(F)cccc3F)c2c1
InChIInChI=1S/C36H30F2N2O3/c1-3-42-36(41)26-18-27-25(17-29-31(37)13-9-14-32(29)38)16-28(34-19-24-12-7-8-15-33(24)43-34)30(35(27)39-20-26)22-40(2)21-23-10-5-4-6-11-23/h4-16,18-20H,3,17,21-22H2,1-2H3
InChIKeyKPMYFZAYRKQZPC-UHFFFAOYSA-N
MW576.64 g/mol
LogP8.33
Rot. Bonds9

About ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate

ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate (PubChem CID 68813402) has the molecular formula C36H30F2N2O3 and a molecular weight of 576.64 g/mol. Its IUPAC name is ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate
PubChem CID68813402
Molecular FormulaC36H30F2N2O3
Molecular Weight576.64 g/mol
Exact Mass576.22
IUPAC Nameethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(CN(C)Cc3ccccc3)c(-c3cc4ccccc4o3)cc(Cc3c(F)cccc3F)c2c1
InChIInChI=1S/C36H30F2N2O3/c1-3-42-36(41)26-18-27-25(17-29-31(37)13-9-14-32(29)38)16-28(34-19-24-12-7-8-15-33(24)43-34)30(35(27)39-20-26)22-40(2)21-23-10-5-4-6-11-23/h4-16,18-20H,3,17,21-22H2,1-2H3
InChIKeyKPMYFZAYRKQZPC-UHFFFAOYSA-N
XLogP8.33
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate (CID 68813402) is ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(CN(C)Cc3ccccc3)c(-c3cc4ccccc4o3)cc(Cc3c(F)cccc3F)c2c1.
What is the InChIKey of ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate?
The InChIKey is KPMYFZAYRKQZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F2N2O3/c1-3-42-36(41)26-18-27-25(17-29-31(37)13-9-14-32(29)38)16-28(34-19-24-12-7-8-15-33(24)43-34)30(35(27)39-20-26)22-40(2)21-23-10-5-4-6-11-23/h4-16,18-20H,3,17,21-22H2,1-2H3.
What are the key properties of ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate?
ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate has a molecular weight of 576.64 g/mol, XLogP of 8.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylate is sourced from PubChem (CID 68813402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).