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

C20H14F2N4O4 — CID 58042046

IUPAC(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-fluoro-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cncc(F)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C20H14F2N4O4/c1-30-14-3-2-12-9-26(17(27)15(12)16(14)22)10-20(18(28)24-19(29)25-20)5-4-11-6-13(21)8-23-7-11/h2-3,6-8H,9-10H2,1H3,(H2,24,25,28,29)/t20-/m1/s1
InChIKeyOVFYIUKIFLOISO-HXUWFJFHSA-N
MW412.35 g/mol
LogP0.95
Rot. Bonds3

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

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-fluoro-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 58042046) has the molecular formula C20H14F2N4O4 and a molecular weight of 412.35 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-fluoro-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-(5-fluoro-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
PubChem CID58042046
Molecular FormulaC20H14F2N4O4
Molecular Weight412.35 g/mol
Exact Mass412.10
IUPAC Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-fluoro-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cncc(F)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C20H14F2N4O4/c1-30-14-3-2-12-9-26(17(27)15(12)16(14)22)10-20(18(28)24-19(29)25-20)5-4-11-6-13(21)8-23-7-11/h2-3,6-8H,9-10H2,1H3,(H2,24,25,28,29)/t20-/m1/s1
InChIKeyOVFYIUKIFLOISO-HXUWFJFHSA-N
XLogP0.95
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 50.95
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'}

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

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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-(5-fluoro-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-(5-fluoro-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (CID 58042046) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-fluoro-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-(5-fluoro-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-(5-fluoro-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cncc(F)c3)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-(5-fluoro-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is OVFYIUKIFLOISO-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H14F2N4O4/c1-30-14-3-2-12-9-26(17(27)15(12)16(14)22)10-20(18(28)24-19(29)25-20)5-4-11-6-13(21)8-23-7-11/h2-3,6-8H,9-10H2,1H3,(H2,24,25,28,29)/t20-/m1/s1.
What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-fluoro-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-fluoro-3-pyridinyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 412.35 g/mol, XLogP of 0.95, 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-(5-fluoro-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58042046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).