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

C26H19FN4O5 — CID 46200251

IUPAC(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C26H19FN4O5/c1-36-19-9-8-17-13-31(23(33)20(17)21(19)27)14-26(24(34)29-25(35)30-26)11-10-15-4-6-16(7-5-15)22-18(32)3-2-12-28-22/h2-9,12,32H,13-14H2,1H3,(H2,29,30,34,35)/t26-/m1/s1
InChIKeyALKCSYJSICCJCM-AREMUKBSSA-N
MW486.46 g/mol
LogP2.19
Rot. Bonds4

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

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 46200251) has the molecular formula C26H19FN4O5 and a molecular weight of 486.46 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]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-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione
PubChem CID46200251
Molecular FormulaC26H19FN4O5
Molecular Weight486.46 g/mol
Exact Mass486.13
IUPAC Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C26H19FN4O5/c1-36-19-9-8-17-13-31(23(33)20(17)21(19)27)14-26(24(34)29-25(35)30-26)11-10-15-4-6-16(7-5-15)22-18(32)3-2-12-28-22/h2-9,12,32H,13-14H2,1H3,(H2,29,30,34,35)/t26-/m1/s1
InChIKeyALKCSYJSICCJCM-AREMUKBSSA-N
XLogP2.19
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 52.19
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'}

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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-[4-(3-hydroxy-2-pyridinyl)phenyl]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-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione (CID 46200251) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]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-(3-hydroxy-2-pyridinyl)phenyl]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-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4O)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-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is ALKCSYJSICCJCM-AREMUKBSSA-N. The full InChI is InChI=1S/C26H19FN4O5/c1-36-19-9-8-17-13-31(23(33)20(17)21(19)27)14-26(24(34)29-25(35)30-26)11-10-15-4-6-16(7-5-15)22-18(32)3-2-12-28-22/h2-9,12,32H,13-14H2,1H3,(H2,29,30,34,35)/t26-/m1/s1.
What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 486.46 g/mol, XLogP of 2.19, 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-(3-hydroxy-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).