4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C26H27FN2O5 — CID 58388999

IUPAC4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCOCC5)c(F)c4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C26H27FN2O5/c27-22-12-17(4-5-18(22)14-28-8-10-33-11-9-28)16-34-25-3-1-2-20-21(25)15-29(26(20)32)23-7-6-19(30)13-24(23)31/h1-5,12,23H,6-11,13-16H2
InChIKeyZXQDBTDFMXRXHU-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.88
Rot. Bonds6

About 4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58388999) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is 4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID58388999
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCOCC5)c(F)c4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C26H27FN2O5/c27-22-12-17(4-5-18(22)14-28-8-10-33-11-9-28)16-34-25-3-1-2-20-21(25)15-29(26(20)32)23-7-6-19(30)13-24(23)31/h1-5,12,23H,6-11,13-16H2
InChIKeyZXQDBTDFMXRXHU-UHFFFAOYSA-N
XLogP2.88
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Iberdomide
CID 67335295
3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353229
3-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353320
3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353322
3-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353412
3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353508
3-[3-oxo-7-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67332604
3-(3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25015657
3-[4-({4-[(4-methylpiperazin-1-yl)methyl]phenyl}methoxy)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334120
3-(4-((4-(Morpholinomethyl)benzyl)oxy)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 53328043
2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one
CID 122196019
3-{4-[4-(2-Morpholin-4-yl-ethyl)-benzyloxy]-1-oxo-1,3-dihydro-isoindol-2-yl}-piperidine-2,6-dione
CID 58389300

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58388999) is 4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCOCC5)c(F)c4)cccc3C2=O)C(=O)C1.
What is the InChIKey of 4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is ZXQDBTDFMXRXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5/c27-22-12-17(4-5-18(22)14-28-8-10-33-11-9-28)16-34-25-3-1-2-20-21(25)15-29(26(20)32)23-7-6-19(30)13-24(23)31/h1-5,12,23H,6-11,13-16H2.
What are the key properties of 4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 466.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58388999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).