(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione

C21H17FN4O4 — CID 46186805

IUPAC(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C21H17FN4O4/c1-12-3-4-13(9-23-12)7-8-21(19(28)24-20(29)25-21)11-26-10-14-5-6-15(30-2)17(22)16(14)18(26)27/h3-6,9H,10-11H2,1-2H3,(H2,24,25,28,29)/t21-/m1/s1
InChIKeyPHAVOBFSAQCHQY-OAQYLSRUSA-N
MW408.39 g/mol
LogP1.12
Rot. Bonds3

About (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 46186805) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
PubChem CID46186805
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C21H17FN4O4/c1-12-3-4-13(9-23-12)7-8-21(19(28)24-20(29)25-21)11-26-10-14-5-6-15(30-2)17(22)16(14)18(26)27/h3-6,9H,10-11H2,1-2H3,(H2,24,25,28,29)/t21-/m1/s1
InChIKeyPHAVOBFSAQCHQY-OAQYLSRUSA-N
XLogP1.12
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
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-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (CID 46186805) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-3-pyridinyl)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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C)nc3)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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is PHAVOBFSAQCHQY-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-12-3-4-13(9-23-12)7-8-21(19(28)24-20(29)25-21)11-26-10-14-5-6-15(30-2)17(22)16(14)18(26)27/h3-6,9H,10-11H2,1-2H3,(H2,24,25,28,29)/t21-/m1/s1.
What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 408.39 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46186805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).