4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C118H113F5N12O21 — CID 161366332

About 4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 161366332) has the molecular formula C118H113F5N12O21 and a molecular weight of 2130.25 g/mol. Its IUPAC name is 4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 161366332
• Molecular Formula: C118H113F5N12O21
• Molecular Weight: 2130.25 g/mol
• Exact Mass: 2128.81
• IUPAC Name: 4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCOCC5)cc4)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCc6ccccc6C5)cc4)c3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cccc(CN5CCC(c6ccc(F)cc6F)CC5)c4)cccc3C2=O)C(=O)C1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCn6nc(C(F)(F)F)nc6C5)cc4)cccc3C2=O)C(=O)C1.O=CO
• InChI: InChI=1S/C33H32F2N2O4.C31H28N2O5.C28H26F3N5O4.C25H25N3O6.CH2O2/c34-24-7-9-26(29(35)16-24)23-11-13-36(14-12-23)18-21-3-1-4-22(15-21)20-41-32-6-2-5-27-28(32)19-37(33(27)40)30-10-8-25(38)17-31(30)39;34-24-12-13-26(27(35)16-24)33-30(36)25-6-3-7-28(29(25)31(33)37)38-19-21-10-8-20(9-11-21)17-32-15-14-22-4-1-2-5-23(22)18-32;29-28(30,31)27-32-25-15-34(10-11-36(25)33-27)13-17-4-6-18(7-5-17)16-40-24-3-1-2-20-21(24)14-35(26(20)39)22-9-8-19(37)12-23(22)38;29-21-9-8-19(23(30)26-21)28-24(31)18-2-1-3-20(22(18)25(28)32)34-15-17-6-4-16(5-7-17)14-27-10-12-33-13-11-27;2-1-3/h1-7,9,15-16,23,30H,8,10-14,17-20H2;1-11,26H,12-19H2;1-7,22H,8-16H2;1-7,19H,8-15H2,(H,26,29,30);1H,(H,2,3)/t;;22-;;/m..0../s1
• InChIKey: VPWAQSRLAUMEJE-OGQOLJBHSA-N
• XLogP: 14.42
• TPSA: 391.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2130.25
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 161366332) is 4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCOCC5)cc4)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCc6ccccc6C5)cc4)c3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cccc(CN5CCC(c6ccc(F)cc6F)CC5)c4)cccc3C2=O)C(=O)C1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCn6nc(C(F)(F)F)nc6C5)cc4)cccc3C2=O)C(=O)C1.O=CO.

What is the InChIKey of 4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is VPWAQSRLAUMEJE-OGQOLJBHSA-N. The full InChI is InChI=1S/C33H32F2N2O4.C31H28N2O5.C28H26F3N5O4.C25H25N3O6.CH2O2/c34-24-7-9-26(29(35)16-24)23-11-13-36(14-12-23)18-21-3-1-4-22(15-21)20-41-32-6-2-5-27-28(32)19-37(33(27)40)30-10-8-25(38)17-31(30)39;34-24-12-13-26(27(35)16-24)33-30(36)25-6-3-7-28(29(25)31(33)37)38-19-21-10-8-20(9-11-21)17-32-15-14-22-4-1-2-5-23(22)18-32;29-28(30,31)27-32-25-15-34(10-11-36(25)33-27)13-17-4-6-18(7-5-17)16-40-24-3-1-2-20-21(24)14-35(26(20)39)22-9-8-19(37)12-23(22)38;29-21-9-8-19(23(30)26-21)28-24(31)18-2-1-3-20(22(18)25(28)32)34-15-17-6-4-16(5-7-17)14-27-10-12-33-13-11-27;2-1-3/h1-7,9,15-16,23,30H,8,10-14,17-20H2;1-11,26H,12-19H2;1-7,22H,8-16H2;1-7,19H,8-15H2,(H,26,29,30);1H,(H,2,3)/t;;22-;;/m..0../s1.

What are the key properties of 4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 2130.25 g/mol, XLogP of 14.42, 25 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;formic acid;(4S)-4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 161366332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).