5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione

C26H22FN5O7 — CID 58053832

IUPAC5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione
SMILESCCC1(c2ccc3oc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3c2)NC(=O)NC1=O
InChIInChI=1S/C26H22FN5O7/c1-3-25(21(34)28-23(36)30-25)14-5-7-15-13(8-14)9-17(39-15)26(22(35)29-24(37)31-26)11-32-10-12-4-6-16(38-2)19(27)18(12)20(32)33/h4-9H,3,10-11H2,1-2H3,(H2,28,30,34,36)(H2,29,31,35,37)/t25?,26-/m0/s1
InChIKeyBRXLZPYZDMGQSE-AMVUTOCUSA-N
MW535.49 g/mol
LogP1.72
Rot. Bonds6

About 5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione

5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione (PubChem CID 58053832) has the molecular formula C26H22FN5O7 and a molecular weight of 535.49 g/mol. Its IUPAC name is 5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione
PubChem CID58053832
Molecular FormulaC26H22FN5O7
Molecular Weight535.49 g/mol
Exact Mass535.15
IUPAC Name5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione
SMILESCCC1(c2ccc3oc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3c2)NC(=O)NC1=O
InChIInChI=1S/C26H22FN5O7/c1-3-25(21(34)28-23(36)30-25)14-5-7-15-13(8-14)9-17(39-15)26(22(35)29-24(37)31-26)11-32-10-12-4-6-16(38-2)19(27)18(12)20(32)33/h4-9H,3,10-11H2,1-2H3,(H2,28,30,34,36)(H2,29,31,35,37)/t25?,26-/m0/s1
InChIKeyBRXLZPYZDMGQSE-AMVUTOCUSA-N
XLogP1.72
TPSA159.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione?
The IUPAC name of 5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione (CID 58053832) is 5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione?
The canonical SMILES for 5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione is CCC1(c2ccc3oc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3c2)NC(=O)NC1=O.
What is the InChIKey of 5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione?
The InChIKey is BRXLZPYZDMGQSE-AMVUTOCUSA-N. The full InChI is InChI=1S/C26H22FN5O7/c1-3-25(21(34)28-23(36)30-25)14-5-7-15-13(8-14)9-17(39-15)26(22(35)29-24(37)31-26)11-32-10-12-4-6-16(38-2)19(27)18(12)20(32)33/h4-9H,3,10-11H2,1-2H3,(H2,28,30,34,36)(H2,29,31,35,37)/t25?,26-/m0/s1.
What are the key properties of 5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione?
5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione has a molecular weight of 535.49 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 58053832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).