7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid

C33H26F2N2O4 — CID 150067395

IUPAC7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2)c2ccc(CN3C(Oc4ccccc4)CCC3Oc3ccccc3)c(F)c2n1
InChIInChI=1S/C33H26F2N2O4/c34-23-14-11-21(12-15-23)27-19-28(33(38)39)36-32-26(27)16-13-22(31(32)35)20-37-29(40-24-7-3-1-4-8-24)17-18-30(37)41-25-9-5-2-6-10-25/h1-16,19,29-30H,17-18,20H2,(H,38,39)
InChIKeyDOOFJTOIQPSCKH-UHFFFAOYSA-N
MW552.58 g/mol
LogP7.28
Rot. Bonds8

About 7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid

7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid (PubChem CID 150067395) has the molecular formula C33H26F2N2O4 and a molecular weight of 552.58 g/mol. Its IUPAC name is 7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid
PubChem CID150067395
Molecular FormulaC33H26F2N2O4
Molecular Weight552.58 g/mol
Exact Mass552.19
IUPAC Name7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2)c2ccc(CN3C(Oc4ccccc4)CCC3Oc3ccccc3)c(F)c2n1
InChIInChI=1S/C33H26F2N2O4/c34-23-14-11-21(12-15-23)27-19-28(33(38)39)36-32-26(27)16-13-22(31(32)35)20-37-29(40-24-7-3-1-4-8-24)17-18-30(37)41-25-9-5-2-6-10-25/h1-16,19,29-30H,17-18,20H2,(H,38,39)
InChIKeyDOOFJTOIQPSCKH-UHFFFAOYSA-N
XLogP7.28
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid?
The IUPAC name of 7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid (CID 150067395) is 7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid.
What is the SMILES notation for 7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid?
The canonical SMILES for 7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid is O=C(O)c1cc(-c2ccc(F)cc2)c2ccc(CN3C(Oc4ccccc4)CCC3Oc3ccccc3)c(F)c2n1.
What is the InChIKey of 7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid?
The InChIKey is DOOFJTOIQPSCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N2O4/c34-23-14-11-21(12-15-23)27-19-28(33(38)39)36-32-26(27)16-13-22(31(32)35)20-37-29(40-24-7-3-1-4-8-24)17-18-30(37)41-25-9-5-2-6-10-25/h1-16,19,29-30H,17-18,20H2,(H,38,39).
What are the key properties of 7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid?
7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid has a molecular weight of 552.58 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 150067395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).