tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile

C68H70F2N10O9 — CID 160538843

About tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile

tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 160538843) has the molecular formula C68H70F2N10O9 and a molecular weight of 1209.36 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
• PubChem CID: 160538843
• Molecular Formula: C68H70F2N10O9
• Molecular Weight: 1209.36 g/mol
• Exact Mass: 1208.53
• IUPAC Name: tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
• SMILES: CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCN(c5ccc(C#N)cc5F)CC4)cc3)cccc2C1=O.N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1
• InChI: InChI=1S/C36H40FN5O5.C32H30FN5O4/c1-36(2,3)47-33(43)14-13-31(34(39)44)42-22-28-27(35(42)45)5-4-6-32(28)46-23-25-9-7-24(8-10-25)21-40-15-17-41(18-16-40)30-12-11-26(20-38)19-29(30)37;33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h4-12,19,31H,13-18,21-23H2,1-3H3,(H2,39,44);1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t;28-/m.0/s1
• InChIKey: QWMVGCJULYTKTP-JOFZZQCASA-N
• XLogP: 7.89
• TPSA: 235.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.36
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile?

The IUPAC name of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 160538843) is tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile.

What is the SMILES notation for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile?

The canonical SMILES for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile is CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCN(c5ccc(C#N)cc5F)CC4)cc3)cccc2C1=O.N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1.

What is the InChIKey of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile?

The InChIKey is QWMVGCJULYTKTP-JOFZZQCASA-N. The full InChI is InChI=1S/C36H40FN5O5.C32H30FN5O4/c1-36(2,3)47-33(43)14-13-31(34(39)44)42-22-28-27(35(42)45)5-4-6-32(28)46-23-25-9-7-24(8-10-25)21-40-15-17-41(18-16-40)30-12-11-26(20-38)19-29(30)37;33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h4-12,19,31H,13-18,21-23H2,1-3H3,(H2,39,44);1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t;28-/m.0/s1.

What are the key properties of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile?

tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 1209.36 g/mol, XLogP of 7.89, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 160538843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).