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

C22H18FN3O5 — CID 58768593

IUPAC(5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@](CN2Cc3cc(COC#CCO)ccc3C2=O)(c2ccc(F)cc2)N1
InChIInChI=1S/C22H18FN3O5/c23-17-5-3-16(4-6-17)22(20(29)24-21(30)25-22)13-26-11-15-10-14(12-31-9-1-8-27)2-7-18(15)19(26)28/h2-7,10,27H,8,11-13H2,(H2,24,25,29,30)/t22-/m0/s1
InChIKeyIGISSGWEWNKFOB-QFIPXVFZSA-N
MW423.40 g/mol
LogP0.99
Rot. Bonds5

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

(5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione (PubChem CID 58768593) has the molecular formula C22H18FN3O5 and a molecular weight of 423.40 g/mol. Its IUPAC name is (5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione
PubChem CID58768593
Molecular FormulaC22H18FN3O5
Molecular Weight423.40 g/mol
Exact Mass423.12
IUPAC Name(5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@](CN2Cc3cc(COC#CCO)ccc3C2=O)(c2ccc(F)cc2)N1
InChIInChI=1S/C22H18FN3O5/c23-17-5-3-16(4-6-17)22(20(29)24-21(30)25-22)13-26-11-15-10-14(12-31-9-1-8-27)2-7-18(15)19(26)28/h2-7,10,27H,8,11-13H2,(H2,24,25,29,30)/t22-/m0/s1
InChIKeyIGISSGWEWNKFOB-QFIPXVFZSA-N
XLogP0.99
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione (CID 58768593) is (5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione is O=C1NC(=O)[C@](CN2Cc3cc(COC#CCO)ccc3C2=O)(c2ccc(F)cc2)N1.
What is the InChIKey of (5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione?
The InChIKey is IGISSGWEWNKFOB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18FN3O5/c23-17-5-3-16(4-6-17)22(20(29)24-21(30)25-22)13-26-11-15-10-14(12-31-9-1-8-27)2-7-18(15)19(26)28/h2-7,10,27H,8,11-13H2,(H2,24,25,29,30)/t22-/m0/s1.
What are the key properties of (5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione?
(5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 423.40 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-fluorophenyl)-5-[[6-(3-hydroxyprop-1-ynoxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58768593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).