2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one

C116H109F6N15O14 — CID 159337400

IUPAC2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
SMILESCOc1cc2c(Nc3ccc(CC(=O)C(c4cc(F)ccc4F)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1.COc1cc2c(Nc3ccc(CC(=O)C(c4cc(F)ccc4O)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1.COc1cc2ncnc(Nc3ccc(CC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCCN1CCOCC1
InChIInChI=1S/C39H36F3N5O4.C39H37F2N5O5.C38H36FN5O5/c1-46-13-11-23(12-14-46)21-51-36-19-33-29(18-35(36)50-2)38(44-22-43-33)45-32-10-7-24(15-31(32)42)16-34(48)37(28-17-26(40)8-9-30(28)41)47-20-25-5-3-4-6-27(25)39(47)49;1-45-13-11-23(12-14-45)21-51-36-19-32-28(18-35(36)50-2)38(43-22-42-32)44-31-9-7-24(15-30(31)41)16-34(48)37(29-17-26(40)8-10-33(29)47)46-20-25-5-3-4-6-27(25)39(46)49;1-47-34-22-32-29(21-35(34)49-18-15-43-13-16-48-17-14-43)37(41-24-40-32)42-31-12-11-25(19-30(31)39)20-33(45)36(26-7-3-2-4-8-26)44-23-27-9-5-6-10-28(27)38(44)46/h3-10,15,17-19,22-23,37H,11-14,16,20-21H2,1-2H3,(H,43,44,45);3-10,15,17-19,22-23,37,47H,11-14,16,20-21H2,1-2H3,(H,42,43,44);2-12,19,21-22,24,36H,13-18,20,23H2,1H3,(H,40,41,42)
InChIKeyLFSIHJCJZAUYNS-UHFFFAOYSA-N
MW2051.23 g/mol
LogP19.37
Rot. Bonds34

About 2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one

2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one (PubChem CID 159337400) has the molecular formula C116H109F6N15O14 and a molecular weight of 2051.23 g/mol. Its IUPAC name is 2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
PubChem CID159337400
Molecular FormulaC116H109F6N15O14
Molecular Weight2051.23 g/mol
Exact Mass2049.82
IUPAC Name2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
SMILESCOc1cc2c(Nc3ccc(CC(=O)C(c4cc(F)ccc4F)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1.COc1cc2c(Nc3ccc(CC(=O)C(c4cc(F)ccc4O)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1.COc1cc2ncnc(Nc3ccc(CC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCCN1CCOCC1
InChIInChI=1S/C39H36F3N5O4.C39H37F2N5O5.C38H36FN5O5/c1-46-13-11-23(12-14-46)21-51-36-19-33-29(18-35(36)50-2)38(44-22-43-33)45-32-10-7-24(15-31(32)42)16-34(48)37(28-17-26(40)8-9-30(28)41)47-20-25-5-3-4-6-27(25)39(47)49;1-45-13-11-23(12-14-45)21-51-36-19-32-28(18-35(36)50-2)38(43-22-42-32)44-31-9-7-24(15-30(31)41)16-34(48)37(29-17-26(40)8-10-33(29)47)46-20-25-5-3-4-6-27(25)39(46)49;1-47-34-22-32-29(21-35(34)49-18-15-43-13-16-48-17-14-43)37(41-24-40-32)42-31-12-11-25(19-30(31)39)20-33(45)36(26-7-3-2-4-8-26)44-23-27-9-5-6-10-28(27)38(44)46/h3-10,15,17-19,22-23,37H,11-14,16,20-21H2,1-2H3,(H,43,44,45);3-10,15,17-19,22-23,37,47H,11-14,16,20-21H2,1-2H3,(H,42,43,44);2-12,19,21-22,24,36H,13-18,20,23H2,1H3,(H,40,41,42)
InChIKeyLFSIHJCJZAUYNS-UHFFFAOYSA-N
XLogP19.37
TPSA320.13 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002051.23
LogP ≤ 519.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one (CID 159337400) is 2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one is COc1cc2c(Nc3ccc(CC(=O)C(c4cc(F)ccc4F)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1.COc1cc2c(Nc3ccc(CC(=O)C(c4cc(F)ccc4O)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1.COc1cc2ncnc(Nc3ccc(CC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCCN1CCOCC1.
What is the InChIKey of 2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one?
The InChIKey is LFSIHJCJZAUYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N5O4.C39H37F2N5O5.C38H36FN5O5/c1-46-13-11-23(12-14-46)21-51-36-19-33-29(18-35(36)50-2)38(44-22-43-33)45-32-10-7-24(15-31(32)42)16-34(48)37(28-17-26(40)8-9-30(28)41)47-20-25-5-3-4-6-27(25)39(47)49;1-45-13-11-23(12-14-45)21-51-36-19-32-28(18-35(36)50-2)38(43-22-42-32)44-31-9-7-24(15-30(31)41)16-34(48)37(29-17-26(40)8-10-33(29)47)46-20-25-5-3-4-6-27(25)39(46)49;1-47-34-22-32-29(21-35(34)49-18-15-43-13-16-48-17-14-43)37(41-24-40-32)42-31-12-11-25(19-30(31)39)20-33(45)36(26-7-3-2-4-8-26)44-23-27-9-5-6-10-28(27)38(44)46/h3-10,15,17-19,22-23,37H,11-14,16,20-21H2,1-2H3,(H,43,44,45);3-10,15,17-19,22-23,37,47H,11-14,16,20-21H2,1-2H3,(H,42,43,44);2-12,19,21-22,24,36H,13-18,20,23H2,1H3,(H,40,41,42).
What are the key properties of 2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one?
2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one has a molecular weight of 2051.23 g/mol, XLogP of 19.37, 34 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-difluorophenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[1-(5-fluoro-2-hydroxyphenyl)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxopropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one is sourced from PubChem (CID 159337400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).