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

C22H20FN3O4 — CID 46881647

IUPAC(5R)-5-[[6-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@](CN2Cc3cc(OCC4CC4)ccc3C2=O)(c2ccc(F)cc2)N1
InChIInChI=1S/C22H20FN3O4/c23-16-5-3-15(4-6-16)22(20(28)24-21(29)25-22)12-26-10-14-9-17(30-11-13-1-2-13)7-8-18(14)19(26)27/h3-9,13H,1-2,10-12H2,(H2,24,25,28,29)/t22-/m0/s1
InChIKeyKYVWXXDKKKAVDB-QFIPXVFZSA-N
MW409.42 g/mol
LogP2.31
Rot. Bonds6

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

(5R)-5-[[6-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione (PubChem CID 46881647) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is (5R)-5-[[6-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[[6-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
PubChem CID46881647
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name(5R)-5-[[6-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@](CN2Cc3cc(OCC4CC4)ccc3C2=O)(c2ccc(F)cc2)N1
InChIInChI=1S/C22H20FN3O4/c23-16-5-3-15(4-6-16)22(20(28)24-21(29)25-22)12-26-10-14-9-17(30-11-13-1-2-13)7-8-18(14)19(26)27/h3-9,13H,1-2,10-12H2,(H2,24,25,28,29)/t22-/m0/s1
InChIKeyKYVWXXDKKKAVDB-QFIPXVFZSA-N
XLogP2.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.31
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-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[[6-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione (CID 46881647) is (5R)-5-[[6-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[[6-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[[6-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione is O=C1NC(=O)[C@](CN2Cc3cc(OCC4CC4)ccc3C2=O)(c2ccc(F)cc2)N1.
What is the InChIKey of (5R)-5-[[6-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The InChIKey is KYVWXXDKKKAVDB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20FN3O4/c23-16-5-3-15(4-6-16)22(20(28)24-21(29)25-22)12-26-10-14-9-17(30-11-13-1-2-13)7-8-18(14)19(26)27/h3-9,13H,1-2,10-12H2,(H2,24,25,28,29)/t22-/m0/s1.
What are the key properties of (5R)-5-[[6-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
(5R)-5-[[6-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione has a molecular weight of 409.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[6-(cyclopropylmethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 46881647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).