1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea

C37H37F4N5O5S — CID 155543771

IUPAC1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea
SMILESCOc1cc2c(Oc3c(F)cc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C37H37F4N5O5S/c1-49-31-16-24-29(17-32(31)50-13-5-12-45-18-21-6-2-3-7-22(21)19-45)42-11-10-30(24)51-35-27(40)14-23(15-28(35)41)43-37(48)44-46-33(47)20-52-36(46)34-25(38)8-4-9-26(34)39/h4,8-11,14-17,21-22,36H,2-3,5-7,12-13,18-20H2,1H3,(H2,43,44,48)/t21-,22+,36?
InChIKeyGJEJVMZQNIKGMO-GIGCBCEXSA-N
MW739.79 g/mol
LogP7.79
Rot. Bonds11

About 1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea

1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea (PubChem CID 155543771) has the molecular formula C37H37F4N5O5S and a molecular weight of 739.79 g/mol. Its IUPAC name is 1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea
PubChem CID155543771
Molecular FormulaC37H37F4N5O5S
Molecular Weight739.79 g/mol
Exact Mass739.25
IUPAC Name1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea
SMILESCOc1cc2c(Oc3c(F)cc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C37H37F4N5O5S/c1-49-31-16-24-29(17-32(31)50-13-5-12-45-18-21-6-2-3-7-22(21)19-45)42-11-10-30(24)51-35-27(40)14-23(15-28(35)41)43-37(48)44-46-33(47)20-52-36(46)34-25(38)8-4-9-26(34)39/h4,8-11,14-17,21-22,36H,2-3,5-7,12-13,18-20H2,1H3,(H2,43,44,48)/t21-,22+,36?
InChIKeyGJEJVMZQNIKGMO-GIGCBCEXSA-N
XLogP7.79
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.79
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea 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-[3,5-difluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea
CID 155554642
1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea
CID 155528814
1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea
CID 155519139
4-(2-fluorophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinoline
CID 141064108
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea
CID 118468080
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
CID 141472643
4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide
CID 168842787
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 52914085
N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58249343
4-(2-fluorophenoxy)-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline
CID 141291334
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]formamide
CID 130443825

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea?
The IUPAC name of 1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea (CID 155543771) is 1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea.
What is the SMILES notation for 1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea?
The canonical SMILES for 1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea is COc1cc2c(Oc3c(F)cc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea?
The InChIKey is GJEJVMZQNIKGMO-GIGCBCEXSA-N. The full InChI is InChI=1S/C37H37F4N5O5S/c1-49-31-16-24-29(17-32(31)50-13-5-12-45-18-21-6-2-3-7-22(21)19-45)42-11-10-30(24)51-35-27(40)14-23(15-28(35)41)43-37(48)44-46-33(47)20-52-36(46)34-25(38)8-4-9-26(34)39/h4,8-11,14-17,21-22,36H,2-3,5-7,12-13,18-20H2,1H3,(H2,43,44,48)/t21-,22+,36?.
What are the key properties of 1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea?
1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea has a molecular weight of 739.79 g/mol, XLogP of 7.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propoxy]-6-methoxyquinolin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 155543771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).