[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C29H26F2N4O8 — CID 46190419

IUPAC[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(c(F)c4o3)C(=O)NC5)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C29H26F2N4O8/c1-28(2,3)26(39)42-12-35-25(38)29(33-27(35)40,11-34-10-13-5-6-16(41-4)20(30)19(13)24(34)37)17-8-14-7-15-9-32-23(36)18(15)21(31)22(14)43-17/h5-8H,9-12H2,1-4H3,(H,32,36)(H,33,40)/t29-/m0/s1
InChIKeyWGDNKGFWHLDBGL-LJAQVGFWSA-N
MW596.54 g/mol
LogP2.91
Rot. Bonds6

About [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46190419) has the molecular formula C29H26F2N4O8 and a molecular weight of 596.54 g/mol. Its IUPAC name is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID46190419
Molecular FormulaC29H26F2N4O8
Molecular Weight596.54 g/mol
Exact Mass596.17
IUPAC Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(c(F)c4o3)C(=O)NC5)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C29H26F2N4O8/c1-28(2,3)26(39)42-12-35-25(38)29(33-27(35)40,11-34-10-13-5-6-16(41-4)20(30)19(13)24(34)37)17-8-14-7-15-9-32-23(36)18(15)21(31)22(14)43-17/h5-8H,9-12H2,1-4H3,(H,32,36)(H,33,40)/t29-/m0/s1
InChIKeyWGDNKGFWHLDBGL-LJAQVGFWSA-N
XLogP2.91
TPSA147.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 46190419) is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(c(F)c4o3)C(=O)NC5)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.
What is the InChIKey of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WGDNKGFWHLDBGL-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H26F2N4O8/c1-28(2,3)26(39)42-12-35-25(38)29(33-27(35)40,11-34-10-13-5-6-16(41-4)20(30)19(13)24(34)37)17-8-14-7-15-9-32-23(36)18(15)21(31)22(14)43-17/h5-8H,9-12H2,1-4H3,(H,32,36)(H,33,40)/t29-/m0/s1.
What are the key properties of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 596.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46190419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).