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

C24H20FN5O5 — CID 46200248

IUPAC(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CN(C)C(=O)N4)NC(=O)NC1=O)C2
InChIInChI=1S/C24H20FN5O5/c1-29-10-15-9-13(3-5-16(15)26-23(29)34)7-8-24(21(32)27-22(33)28-24)12-30-11-14-4-6-17(35-2)19(25)18(14)20(30)31/h3-6,9H,10-12H2,1-2H3,(H,26,34)(H2,27,28,32,33)/t24-/m1/s1
InChIKeyLFLMYHYALFHVBP-XMMPIXPASA-N
MW477.45 g/mol
LogP1.40
Rot. Bonds3

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

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 46200248) has the molecular formula C24H20FN5O5 and a molecular weight of 477.45 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)ethynyl]imidazolidine-2,4-dione
PubChem CID46200248
Molecular FormulaC24H20FN5O5
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CN(C)C(=O)N4)NC(=O)NC1=O)C2
InChIInChI=1S/C24H20FN5O5/c1-29-10-15-9-13(3-5-16(15)26-23(29)34)7-8-24(21(32)27-22(33)28-24)12-30-11-14-4-6-17(35-2)19(25)18(14)20(30)31/h3-6,9H,10-12H2,1-2H3,(H,26,34)(H2,27,28,32,33)/t24-/m1/s1
InChIKeyLFLMYHYALFHVBP-XMMPIXPASA-N
XLogP1.40
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 51.40
H-Bond Donors ≤ 53
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-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)ethynyl]imidazolidine-2,4-dione (CID 46200248) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)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-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CN(C)C(=O)N4)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-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is LFLMYHYALFHVBP-XMMPIXPASA-N. The full InChI is InChI=1S/C24H20FN5O5/c1-29-10-15-9-13(3-5-16(15)26-23(29)34)7-8-24(21(32)27-22(33)28-24)12-30-11-14-4-6-17(35-2)19(25)18(14)20(30)31/h3-6,9H,10-12H2,1-2H3,(H,26,34)(H2,27,28,32,33)/t24-/m1/s1.
What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 477.45 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 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-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).