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

C119H114F6N8O17S — CID 159930894

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

4-[7-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 159930894) has the molecular formula C119H114F6N8O17S and a molecular weight of 2074.31 g/mol. Its IUPAC name is 4-[7-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 159930894
• Molecular Formula: C119H114F6N8O17S
• Molecular Weight: 2074.31 g/mol
• Exact Mass: 2072.79
• IUPAC Name: 4-[7-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CC1(c2ccc(F)cc2)CN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CCO1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CC(F)(F)C(F)(F)C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCc6cc(F)ccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCc6sccc6C5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C33H33FN2O5.C31H29FN2O4.C29H28N2O4S.C26H24F4N2O4/c1-33(24-9-11-25(34)12-10-24)21-35(15-16-41-33)18-22-5-7-23(8-6-22)20-40-31-4-2-3-27-28(31)19-36(32(27)39)29-14-13-26(37)17-30(29)38;32-24-9-8-23-17-33(13-12-22(23)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)31-17-24-23(29(31)34)2-1-3-27(24)35-18-20-6-4-19(5-7-20)15-30-12-10-28-21(16-30)11-13-36-28;27-25(28)14-31(15-26(25,29)30)11-16-4-6-17(7-5-16)13-36-23-3-1-2-19-20(23)12-32(24(19)35)21-9-8-18(33)10-22(21)34/h2-12,29H,13-21H2,1H3;1-9,14,28H,10-13,15-19H2;1-7,11,13,25H,8-10,12,14-18H2;1-7,21H,8-15H2
• InChIKey: NZPWIRBJYBXYGP-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 276.91 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2074.31
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[7-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 159930894) is 4-[7-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

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

The canonical SMILES for 4-[7-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC1(c2ccc(F)cc2)CN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CCO1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CC(F)(F)C(F)(F)C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCc6cc(F)ccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCc6sccc6C5)cc4)cccc3C2=O)C(=O)C1.

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

The InChIKey is NZPWIRBJYBXYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O5.C31H29FN2O4.C29H28N2O4S.C26H24F4N2O4/c1-33(24-9-11-25(34)12-10-24)21-35(15-16-41-33)18-22-5-7-23(8-6-22)20-40-31-4-2-3-27-28(31)19-36(32(27)39)29-14-13-26(37)17-30(29)38;32-24-9-8-23-17-33(13-12-22(23)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)31-17-24-23(29(31)34)2-1-3-27(24)35-18-20-6-4-19(5-7-20)15-30-12-10-28-21(16-30)11-13-36-28;27-25(28)14-31(15-26(25,29)30)11-16-4-6-17(7-5-16)13-36-23-3-1-2-19-20(23)12-32(24(19)35)21-9-8-18(33)10-22(21)34/h2-12,29H,13-21H2,1H3;1-9,14,28H,10-13,15-19H2;1-7,11,13,25H,8-10,12,14-18H2;1-7,21H,8-15H2.

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

4-[7-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 2074.31 g/mol, XLogP of 17.94, 25 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159930894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).