4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C143H139F5N10O21S — CID 158711429

About 4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 158711429) has the molecular formula C143H139F5N10O21S and a molecular weight of 2460.79 g/mol. Its IUPAC name is 4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 158711429
• Molecular Formula: C143H139F5N10O21S
• Molecular Weight: 2460.79 g/mol
• Exact Mass: 2458.98
• IUPAC Name: 4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CC1(Oc2ccccc2)CN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CC(F)(F)C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(F)(F)C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCc6ccsc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCc6ccc(F)cc6C5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C32H32N2O5.C31H29FN2O4.C29H28N2O4S.C26H26F2N2O4.C25H24F2N2O4/c1-32(39-25-6-3-2-4-7-25)20-33(21-32)17-22-10-12-23(13-11-22)19-38-30-9-5-8-26-27(30)18-34(31(26)37)28-15-14-24(35)16-29(28)36;32-24-9-8-22-12-13-33(17-23(22)14-24)16-20-4-6-21(7-5-20)19-38-30-3-1-2-26-27(30)18-34(31(26)37)28-11-10-25(35)15-29(28)36;32-22-8-9-25(26(33)14-22)31-16-24-23(29(31)34)2-1-3-27(24)35-18-20-6-4-19(5-7-20)15-30-12-10-21-11-13-36-28(21)17-30;27-26(28)10-11-29(16-26)13-17-4-6-18(7-5-17)15-34-24-3-1-2-20-21(24)14-30(25(20)33)22-9-8-19(31)12-23(22)32;26-25(27)14-28(15-25)11-16-4-6-17(7-5-16)13-33-23-3-1-2-19-20(23)12-29(24(19)32)21-9-8-18(30)10-22(21)31/h2-13,28H,14-21H2,1H3;1-9,14,28H,10-13,15-19H2;1-7,11,13,25H,8-10,12,14-18H2;1-7,22H,8-16H2;1-7,21H,8-15H2/t;28-;;;/m.0.../s1
• InChIKey: IITSKDSSFILOEK-JTHYCLKQSA-N
• XLogP: 20.82
• TPSA: 343.83 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2460.79
LogP ≤ 5	20.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 158711429) is 4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC1(Oc2ccccc2)CN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CC(F)(F)C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(F)(F)C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCc6ccsc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCc6ccc(F)cc6C5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is IITSKDSSFILOEK-JTHYCLKQSA-N. The full InChI is InChI=1S/C32H32N2O5.C31H29FN2O4.C29H28N2O4S.C26H26F2N2O4.C25H24F2N2O4/c1-32(39-25-6-3-2-4-7-25)20-33(21-32)17-22-10-12-23(13-11-22)19-38-30-9-5-8-26-27(30)18-34(31(26)37)28-15-14-24(35)16-29(28)36;32-24-9-8-22-12-13-33(17-23(22)14-24)16-20-4-6-21(7-5-20)19-38-30-3-1-2-26-27(30)18-34(31(26)37)28-11-10-25(35)15-29(28)36;32-22-8-9-25(26(33)14-22)31-16-24-23(29(31)34)2-1-3-27(24)35-18-20-6-4-19(5-7-20)15-30-12-10-21-11-13-36-28(21)17-30;27-26(28)10-11-29(16-26)13-17-4-6-18(7-5-17)15-34-24-3-1-2-20-21(24)14-30(25(20)33)22-9-8-19(31)12-23(22)32;26-25(27)14-28(15-25)11-16-4-6-17(7-5-16)13-33-23-3-1-2-19-20(23)12-29(24(19)32)21-9-8-18(30)10-22(21)31/h2-13,28H,14-21H2,1H3;1-9,14,28H,10-13,15-19H2;1-7,11,13,25H,8-10,12,14-18H2;1-7,22H,8-16H2;1-7,21H,8-15H2/t;28-;;;/m.0.../s1.

What are the key properties of 4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 2460.79 g/mol, XLogP of 20.82, 32 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(3-methyl-3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158711429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).