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

C34H26F2N2O3 — CID 23505908

IUPAC7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid
SMILESCN(Cc1ccccc1)Cc1c(-c2cc3ccccc3o2)cc(Cc2c(F)cccc2F)c2cc(C(=O)O)cnc12
InChIInChI=1S/C34H26F2N2O3/c1-38(19-21-8-3-2-4-9-21)20-28-26(32-17-22-10-5-6-13-31(22)41-32)14-23(15-27-29(35)11-7-12-30(27)36)25-16-24(34(39)40)18-37-33(25)28/h2-14,16-18H,15,19-20H2,1H3,(H,39,40)
InChIKeyYBBRDWSIMUFXHB-UHFFFAOYSA-N
MW548.59 g/mol
LogP7.85
Rot. Bonds8

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

7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid (PubChem CID 23505908) has the molecular formula C34H26F2N2O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid
PubChem CID23505908
Molecular FormulaC34H26F2N2O3
Molecular Weight548.59 g/mol
Exact Mass548.19
IUPAC Name7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid
SMILESCN(Cc1ccccc1)Cc1c(-c2cc3ccccc3o2)cc(Cc2c(F)cccc2F)c2cc(C(=O)O)cnc12
InChIInChI=1S/C34H26F2N2O3/c1-38(19-21-8-3-2-4-9-21)20-28-26(32-17-22-10-5-6-13-31(22)41-32)14-23(15-27-29(35)11-7-12-30(27)36)25-16-24(34(39)40)18-37-33(25)28/h2-14,16-18H,15,19-20H2,1H3,(H,39,40)
InChIKeyYBBRDWSIMUFXHB-UHFFFAOYSA-N
XLogP7.85
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid?
The IUPAC name of 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid (CID 23505908) is 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid is CN(Cc1ccccc1)Cc1c(-c2cc3ccccc3o2)cc(Cc2c(F)cccc2F)c2cc(C(=O)O)cnc12.
What is the InChIKey of 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid?
The InChIKey is YBBRDWSIMUFXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N2O3/c1-38(19-21-8-3-2-4-9-21)20-28-26(32-17-22-10-5-6-13-31(22)41-32)14-23(15-27-29(35)11-7-12-30(27)36)25-16-24(34(39)40)18-37-33(25)28/h2-14,16-18H,15,19-20H2,1H3,(H,39,40).
What are the key properties of 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid?
7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid has a molecular weight of 548.59 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzofuran-2-yl)-8-[[benzyl(methyl)amino]methyl]-5-[(2,6-difluorophenyl)methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 23505908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).