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

C25H24FN5O5 — CID 46198865

IUPAC(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCOCC4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C25H24FN5O5/c1-35-19-5-3-17-13-31(22(32)20(17)21(19)26)15-25(23(33)28-24(34)29-25)7-6-16-2-4-18(27-12-16)14-30-8-10-36-11-9-30/h2-5,12H,8-11,13-15H2,1H3,(H2,28,29,33,34)/t25-/m1/s1
InChIKeyMTKNYTGDPXYECA-RUZDIDTESA-N
MW493.50 g/mol
LogP0.65
Rot. Bonds5

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

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 46198865) has the molecular formula C25H24FN5O5 and a molecular weight of 493.50 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
PubChem CID46198865
Molecular FormulaC25H24FN5O5
Molecular Weight493.50 g/mol
Exact Mass493.18
IUPAC Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCOCC4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C25H24FN5O5/c1-35-19-5-3-17-13-31(22(32)20(17)21(19)26)15-25(23(33)28-24(34)29-25)7-6-16-2-4-18(27-12-16)14-30-8-10-36-11-9-30/h2-5,12H,8-11,13-15H2,1H3,(H2,28,29,33,34)/t25-/m1/s1
InChIKeyMTKNYTGDPXYECA-RUZDIDTESA-N
XLogP0.65
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 46198865) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCOCC4)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-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is MTKNYTGDPXYECA-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24FN5O5/c1-35-19-5-3-17-13-31(22(32)20(17)21(19)26)15-25(23(33)28-24(34)29-25)7-6-16-2-4-18(27-12-16)14-30-8-10-36-11-9-30/h2-5,12H,8-11,13-15H2,1H3,(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-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 493.50 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46198865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).