4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile

C35H35FN4O4 — CID 153367662

IUPAC4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@@H]4CCC(=O)CCCC4=O)C5=O)cc3)CC2)c(F)c1
InChIInChI=1S/C35H35FN4O4/c36-30-19-26(20-37)11-13-31(30)39-17-15-38(16-18-39)21-24-7-9-25(10-8-24)23-44-34-6-2-4-28-29(34)22-40(35(28)43)32-14-12-27(41)3-1-5-33(32)42/h2,4,6-11,13,19,32H,1,3,5,12,14-18,21-23H2/t32-/m1/s1
InChIKeyRGIJBZFCHLKLGZ-JGCGQSQUSA-N
MW594.69 g/mol
LogP5.03
Rot. Bonds7

About 4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile

4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 153367662) has the molecular formula C35H35FN4O4 and a molecular weight of 594.69 g/mol. Its IUPAC name is 4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID153367662
Molecular FormulaC35H35FN4O4
Molecular Weight594.69 g/mol
Exact Mass594.26
IUPAC Name4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@@H]4CCC(=O)CCCC4=O)C5=O)cc3)CC2)c(F)c1
InChIInChI=1S/C35H35FN4O4/c36-30-19-26(20-37)11-13-31(30)39-17-15-38(16-18-39)21-24-7-9-25(10-8-24)23-44-34-6-2-4-28-29(34)22-40(35(28)43)32-14-12-27(41)3-1-5-33(32)42/h2,4,6-11,13,19,32H,1,3,5,12,14-18,21-23H2/t32-/m1/s1
InChIKeyRGIJBZFCHLKLGZ-JGCGQSQUSA-N
XLogP5.03
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile with MolForge

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Related Compounds

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 137379043
4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
CID 162680282
4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile
CID 162680276
2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 58389099
3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 153367665
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
3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile
CID 170194171
4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
CID 168858817
4-[7-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388983
(4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid
CID 137379050
2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 163196312
4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
CID 169024341

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 153367662) is 4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@@H]4CCC(=O)CCCC4=O)C5=O)cc3)CC2)c(F)c1.
What is the InChIKey of 4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is RGIJBZFCHLKLGZ-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H35FN4O4/c36-30-19-26(20-37)11-13-31(30)39-17-15-38(16-18-39)21-24-7-9-25(10-8-24)23-44-34-6-2-4-28-29(34)22-40(35(28)43)32-14-12-27(41)3-1-5-33(32)42/h2,4,6-11,13,19,32H,1,3,5,12,14-18,21-23H2/t32-/m1/s1.
What are the key properties of 4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 594.69 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 153367662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).