(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione

C25H24FN5O4 — CID 46198704

IUPAC(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C25H24FN5O4/c1-35-19-7-4-17-14-31(22(32)20(17)21(19)26)15-25(23(33)28-24(34)29-25)9-8-16-2-5-18(6-3-16)30-12-10-27-11-13-30/h2-7,27H,10-15H2,1H3,(H2,28,29,33,34)/t25-/m1/s1
InChIKeyBOYUDLNZMZMOHE-RUZDIDTESA-N
MW477.50 g/mol
LogP0.83
Rot. Bonds4

About (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 46198704) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione
PubChem CID46198704
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C25H24FN5O4/c1-35-19-7-4-17-14-31(22(32)20(17)21(19)26)15-25(23(33)28-24(34)29-25)9-8-16-2-5-18(6-3-16)30-12-10-27-11-13-30/h2-7,27H,10-15H2,1H3,(H2,28,29,33,34)/t25-/m1/s1
InChIKeyBOYUDLNZMZMOHE-RUZDIDTESA-N
XLogP0.83
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione (CID 46198704) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is BOYUDLNZMZMOHE-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24FN5O4/c1-35-19-7-4-17-14-31(22(32)20(17)21(19)26)15-25(23(33)28-24(34)29-25)9-8-16-2-5-18(6-3-16)30-12-10-27-11-13-30/h2-7,27H,10-15H2,1H3,(H2,28,29,33,34)/t25-/m1/s1.
What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 477.50 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46198704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).