benzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate

C32H32FN5O5 — CID 169310974

IUPACbenzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate
SMILESO=C1CCC(N2Cc3c(cc(F)cc3N3CCN(Cc4ccc(NC(=O)OCc5ccccc5)cc4)CC3)C2=O)C(=O)N1
InChIInChI=1S/C32H32FN5O5/c33-23-16-25-26(19-38(31(25)41)27-10-11-29(39)35-30(27)40)28(17-23)37-14-12-36(13-15-37)18-21-6-8-24(9-7-21)34-32(42)43-20-22-4-2-1-3-5-22/h1-9,16-17,27H,10-15,18-20H2,(H,34,42)(H,35,39,40)
InChIKeyRFYNAUSDGLBSSI-UHFFFAOYSA-N
MW585.64 g/mol
LogP3.66
Rot. Bonds7

About benzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate

benzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate (PubChem CID 169310974) has the molecular formula C32H32FN5O5 and a molecular weight of 585.64 g/mol. Its IUPAC name is benzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate
PubChem CID169310974
Molecular FormulaC32H32FN5O5
Molecular Weight585.64 g/mol
Exact Mass585.24
IUPAC Namebenzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate
SMILESO=C1CCC(N2Cc3c(cc(F)cc3N3CCN(Cc4ccc(NC(=O)OCc5ccccc5)cc4)CC3)C2=O)C(=O)N1
InChIInChI=1S/C32H32FN5O5/c33-23-16-25-26(19-38(31(25)41)27-10-11-29(39)35-30(27)40)28(17-23)37-14-12-36(13-15-37)18-21-6-8-24(9-7-21)34-32(42)43-20-22-4-2-1-3-5-22/h1-9,16-17,27H,10-15,18-20H2,(H,34,42)(H,35,39,40)
InChIKeyRFYNAUSDGLBSSI-UHFFFAOYSA-N
XLogP3.66
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.64
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate (CID 169310974) is benzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate is O=C1CCC(N2Cc3c(cc(F)cc3N3CCN(Cc4ccc(NC(=O)OCc5ccccc5)cc4)CC3)C2=O)C(=O)N1.
What is the InChIKey of benzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is RFYNAUSDGLBSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O5/c33-23-16-25-26(19-38(31(25)41)27-10-11-29(39)35-30(27)40)28(17-23)37-14-12-36(13-15-37)18-21-6-8-24(9-7-21)34-32(42)43-20-22-4-2-1-3-5-22/h1-9,16-17,27H,10-15,18-20H2,(H,34,42)(H,35,39,40).
What are the key properties of benzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate?
benzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 585.64 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 169310974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).