5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione

C23H20FN3O3 — CID 90856189

IUPAC5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCC#CCCc1ccc2c(O)n(CC3(c4ccc(F)cc4)NC(=O)NC3=O)cc2c1
InChIInChI=1S/C23H20FN3O3/c1-2-3-4-5-15-6-11-19-16(12-15)13-27(20(19)28)14-23(21(29)25-22(30)26-23)17-7-9-18(24)10-8-17/h6-13,28H,4-5,14H2,1H3,(H2,25,26,29,30)
InChIKeyUXBKYPPVNINQBX-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.18
Rot. Bonds5

About 5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione

5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 90856189) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID90856189
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCC#CCCc1ccc2c(O)n(CC3(c4ccc(F)cc4)NC(=O)NC3=O)cc2c1
InChIInChI=1S/C23H20FN3O3/c1-2-3-4-5-15-6-11-19-16(12-15)13-27(20(19)28)14-23(21(29)25-22(30)26-23)17-7-9-18(24)10-8-17/h6-13,28H,4-5,14H2,1H3,(H2,25,26,29,30)
InChIKeyUXBKYPPVNINQBX-UHFFFAOYSA-N
XLogP3.18
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 90856189) is 5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione is CC#CCCc1ccc2c(O)n(CC3(c4ccc(F)cc4)NC(=O)NC3=O)cc2c1.
What is the InChIKey of 5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is UXBKYPPVNINQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-2-3-4-5-15-6-11-19-16(12-15)13-27(20(19)28)14-23(21(29)25-22(30)26-23)17-7-9-18(24)10-8-17/h6-13,28H,4-5,14H2,1H3,(H2,25,26,29,30).
What are the key properties of 5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione?
5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 405.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-5-[(1-hydroxy-5-pent-3-ynylisoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90856189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).