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 75145888

IUPAC5-[(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(CC1(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)
InChIKeyALKCSYJSICCJCM-UHFFFAOYSA-N
MW486.46 g/mol
LogP2.19
Rot. Bonds4

About 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

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 75145888) has the molecular formula C26H19FN4O5 and a molecular weight of 486.46 g/mol. Its IUPAC name is 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 Name5-[(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 CID75145888
Molecular FormulaC26H19FN4O5
Molecular Weight486.46 g/mol
Exact Mass486.13
IUPAC Name5-[(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(CC1(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)
InChIKeyALKCSYJSICCJCM-UHFFFAOYSA-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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Related Compounds

CID 46934000
CID 46934000
CID 17754305
CID 17754305
CID 46199152
CID 46199152
CID 46881608
CID 46881608
CID 46933694
CID 46933694
CID 49865044
CID 49865044
CID 49865045
CID 49865045
CID 52941250
CID 52941250
CID 52942531
CID 52942531
CID 52944849
CID 52944849
CID 136032622
CID 136032622
CID 46881648
CID 46881648

Frequently Asked Questions

What is the IUPAC name of 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 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 75145888) is 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 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 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(CC1(C#Cc3ccc(-c4ncccc4O)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 75145888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).