(5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione

C26H28FN3O4 — CID 46881649

IUPAC(5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@](CN2Cc3cc(OCCC4CCCCC4)ccc3C2=O)(c2ccc(F)cc2)N1
InChIInChI=1S/C26H28FN3O4/c27-20-8-6-19(7-9-20)26(24(32)28-25(33)29-26)16-30-15-18-14-21(10-11-22(18)23(30)31)34-13-12-17-4-2-1-3-5-17/h6-11,14,17H,1-5,12-13,15-16H2,(H2,28,29,32,33)/t26-/m0/s1
InChIKeyGMMGRUXUJDRCEA-SANMLTNESA-N
MW465.53 g/mol
LogP3.87
Rot. Bonds7

About (5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione

(5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione (PubChem CID 46881649) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is (5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
PubChem CID46881649
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Name(5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@](CN2Cc3cc(OCCC4CCCCC4)ccc3C2=O)(c2ccc(F)cc2)N1
InChIInChI=1S/C26H28FN3O4/c27-20-8-6-19(7-9-20)26(24(32)28-25(33)29-26)16-30-15-18-14-21(10-11-22(18)23(30)31)34-13-12-17-4-2-1-3-5-17/h6-11,14,17H,1-5,12-13,15-16H2,(H2,28,29,32,33)/t26-/m0/s1
InChIKeyGMMGRUXUJDRCEA-SANMLTNESA-N
XLogP3.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione (CID 46881649) is (5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione is O=C1NC(=O)[C@](CN2Cc3cc(OCCC4CCCCC4)ccc3C2=O)(c2ccc(F)cc2)N1.
What is the InChIKey of (5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The InChIKey is GMMGRUXUJDRCEA-SANMLTNESA-N. The full InChI is InChI=1S/C26H28FN3O4/c27-20-8-6-19(7-9-20)26(24(32)28-25(33)29-26)16-30-15-18-14-21(10-11-22(18)23(30)31)34-13-12-17-4-2-1-3-5-17/h6-11,14,17H,1-5,12-13,15-16H2,(H2,28,29,32,33)/t26-/m0/s1.
What are the key properties of (5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
(5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione has a molecular weight of 465.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[6-(2-cyclohexylethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 46881649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).