1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione

C34H28FN3O5 — CID 58751816

IUPAC1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione
SMILESCOc1cc2c(Oc3ccc(N4CC(=O)N(Cc5ccccc5)CC4=O)cc3F)ccnc2cc1OCc1ccccc1
InChIInChI=1S/C34H28FN3O5/c1-41-31-17-26-28(18-32(31)42-22-24-10-6-3-7-11-24)36-15-14-29(26)43-30-13-12-25(16-27(30)35)38-21-33(39)37(20-34(38)40)19-23-8-4-2-5-9-23/h2-18H,19-22H2,1H3
InChIKeyFFNGZRKRJKELIH-UHFFFAOYSA-N
MW577.61 g/mol
LogP6.13
Rot. Bonds9

About 1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione

1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione (PubChem CID 58751816) has the molecular formula C34H28FN3O5 and a molecular weight of 577.61 g/mol. Its IUPAC name is 1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione
PubChem CID58751816
Molecular FormulaC34H28FN3O5
Molecular Weight577.61 g/mol
Exact Mass577.20
IUPAC Name1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione
SMILESCOc1cc2c(Oc3ccc(N4CC(=O)N(Cc5ccccc5)CC4=O)cc3F)ccnc2cc1OCc1ccccc1
InChIInChI=1S/C34H28FN3O5/c1-41-31-17-26-28(18-32(31)42-22-24-10-6-3-7-11-24)36-15-14-29(26)43-30-13-12-25(16-27(30)35)38-21-33(39)37(20-34(38)40)19-23-8-4-2-5-9-23/h2-18H,19-22H2,1H3
InChIKeyFFNGZRKRJKELIH-UHFFFAOYSA-N
XLogP6.13
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione
CID 11858370
3-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]-4-hydroxy-1H-imidazol-2-one
CID 91145743
4-(2-fluoro-4-nitrosophenoxy)-7-methoxy-6-phenylmethoxyquinoline
CID 89208447
azane;4-(2-fluorophenoxy)-6-methoxy-7-phenylmethoxyquinoline
CID 67265211
1-N'-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 170901391
[4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone
CID 58170285
3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one
CID 90926764
methyl 2-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxybenzoate
CID 175032455
1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one
CID 87237886
N-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 69396264
6-methoxy-4-(2-methylquinolin-3-yl)oxy-7-phenylmethoxyquinoline
CID 23078517
cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate
CID 123193584

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione?
The IUPAC name of 1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione (CID 58751816) is 1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione.
What is the SMILES notation for 1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione?
The canonical SMILES for 1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione is COc1cc2c(Oc3ccc(N4CC(=O)N(Cc5ccccc5)CC4=O)cc3F)ccnc2cc1OCc1ccccc1.
What is the InChIKey of 1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione?
The InChIKey is FFNGZRKRJKELIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN3O5/c1-41-31-17-26-28(18-32(31)42-22-24-10-6-3-7-11-24)36-15-14-29(26)43-30-13-12-25(16-27(30)35)38-21-33(39)37(20-34(38)40)19-23-8-4-2-5-9-23/h2-18H,19-22H2,1H3.
What are the key properties of 1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione?
1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione has a molecular weight of 577.61 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione is sourced from PubChem (CID 58751816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).