(5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione

C22H18FN3O4 — CID 91318323

IUPAC(5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
SMILESCC#CCOc1ccc2cn(C[C@@]3(c4ccc(F)cc4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C22H18FN3O4/c1-2-3-10-30-17-9-4-14-12-26(19(27)18(14)11-17)13-22(20(28)24-21(29)25-22)15-5-7-16(23)8-6-15/h4-9,11-12,27H,10,13H2,1H3,(H2,24,25,28,29)/t22-/m0/s1
InChIKeyPGCWDFFLXBFITC-QFIPXVFZSA-N
MW407.40 g/mol
LogP2.62
Rot. Bonds5

About (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione

(5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione (PubChem CID 91318323) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
PubChem CID91318323
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name(5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
SMILESCC#CCOc1ccc2cn(C[C@@]3(c4ccc(F)cc4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C22H18FN3O4/c1-2-3-10-30-17-9-4-14-12-26(19(27)18(14)11-17)13-22(20(28)24-21(29)25-22)15-5-7-16(23)8-6-15/h4-9,11-12,27H,10,13H2,1H3,(H2,24,25,28,29)/t22-/m0/s1
InChIKeyPGCWDFFLXBFITC-QFIPXVFZSA-N
XLogP2.62
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.62
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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Related Compounds

(5S)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-naphthalen-2-ylphenyl)imidazolidine-2,4-dione
CID 91458353
(5R)-5-(4-fluorophenyl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91099618
(5R)-5-[4-(4-hydroxybut-2-ynoxy)phenyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91078725
(5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione
CID 91033485
5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 91258994
(5R)-5-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91502991
5-[(5,6-dichloro-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 91116411
(5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(1H-imidazol-2-yl)phenyl]imidazolidine-2,4-dione
CID 91441317
(5S)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[4-(2-methyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione
CID 91246364
(5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(2-oxo-1H-pyridin-3-yl)phenyl]imidazolidine-2,4-dione
CID 91007023
4-[4-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]phenyl]benzenesulfonamide
CID 91410877
5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 91572855

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione (CID 91318323) is (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione is CC#CCOc1ccc2cn(C[C@@]3(c4ccc(F)cc4)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The InChIKey is PGCWDFFLXBFITC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-2-3-10-30-17-9-4-14-12-26(19(27)18(14)11-17)13-22(20(28)24-21(29)25-22)15-5-7-16(23)8-6-15/h4-9,11-12,27H,10,13H2,1H3,(H2,24,25,28,29)/t22-/m0/s1.
What are the key properties of (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
(5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione has a molecular weight of 407.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 91318323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).