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

C22H15F2N5O5 — CID 46200247

IUPAC(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cc(F)c4c(=O)[nH][nH]c4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H15F2N5O5/c1-34-14-3-2-11-8-29(19(31)15(11)17(14)24)9-22(20(32)25-21(33)26-22)5-4-10-6-12(23)16-13(7-10)27-28-18(16)30/h2-3,6-7H,8-9H2,1H3,(H2,27,28,30)(H2,25,26,32,33)/t22-/m1/s1
InChIKeyLITZWIRLAPNJMW-JOCHJYFZSA-N
MW467.39 g/mol
LogP0.73
Rot. Bonds3

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

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 46200247) has the molecular formula C22H15F2N5O5 and a molecular weight of 467.39 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-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-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
PubChem CID46200247
Molecular FormulaC22H15F2N5O5
Molecular Weight467.39 g/mol
Exact Mass467.10
IUPAC Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cc(F)c4c(=O)[nH][nH]c4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H15F2N5O5/c1-34-14-3-2-11-8-29(19(31)15(11)17(14)24)9-22(20(32)25-21(33)26-22)5-4-10-6-12(23)16-13(7-10)27-28-18(16)30/h2-3,6-7H,8-9H2,1H3,(H2,27,28,30)(H2,25,26,32,33)/t22-/m1/s1
InChIKeyLITZWIRLAPNJMW-JOCHJYFZSA-N
XLogP0.73
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 50.73
H-Bond Donors ≤ 54
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-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile
CID 58041938
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 46199947
5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 75171822
4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide
CID 58523373
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[5-hydroxy-2-(4-oxopiperidin-1-yl)-2,3-dihydropyridin-6-yl]phenyl]ethynyl]imidazolidine-2,4-dione
CID 143991506
[2-[2-fluoro-4-[2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl] 2,2-dimethylpropanoate
CID 91413936
5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(1-imino-3-methyliminopropan-2-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione
CID 91547053
(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(furan-2-yl)imidazolidine-2,4-dione
CID 46199193
(5R)-5-[2-(1H-indol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 52942531
(5S)-5-(5-chloro-6-fluorofuro[3,2-b]pyridin-2-yl)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46200284
5-[2-(3-amino-1H-indazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 76670964
(5R)-5-[2-(3-chlorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dichlorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile
CID 162032717

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-fluoro-3-oxo-1,2-dihydroindazol-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-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione (CID 46200247) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-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-(4-fluoro-3-oxo-1,2-dihydroindazol-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-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cc(F)c4c(=O)[nH][nH]c4c3)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-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is LITZWIRLAPNJMW-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H15F2N5O5/c1-34-14-3-2-11-8-29(19(31)15(11)17(14)24)9-22(20(32)25-21(33)26-22)5-4-10-6-12(23)16-13(7-10)27-28-18(16)30/h2-3,6-7H,8-9H2,1H3,(H2,27,28,30)(H2,25,26,32,33)/t22-/m1/s1.
What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 467.39 g/mol, XLogP of 0.73, 3 rotatable bonds, 4 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-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).