[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C31H32FN5O8 — CID 46190421

IUPAC[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5C(=O)CCC5C)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C31H32FN5O8/c1-16-6-11-23(38)37(16)22-10-9-19-18(33-22)12-21(45-19)31(27(40)36(29(42)34-31)15-44-28(41)30(2,3)4)14-35-13-17-7-8-20(43-5)25(32)24(17)26(35)39/h7-10,12,16H,6,11,13-15H2,1-5H3,(H,34,42)/t16?,31-/m0/s1
InChIKeyYQSWJOYKLOBHGF-XEIJMDPGSA-N
MW621.62 g/mol
LogP3.44
Rot. Bonds7

About [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-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-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46190421) has the molecular formula C31H32FN5O8 and a molecular weight of 621.62 g/mol. Its IUPAC name is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-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-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID46190421
Molecular FormulaC31H32FN5O8
Molecular Weight621.62 g/mol
Exact Mass621.22
IUPAC Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5C(=O)CCC5C)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C31H32FN5O8/c1-16-6-11-23(38)37(16)22-10-9-19-18(33-22)12-21(45-19)31(27(40)36(29(42)34-31)15-44-28(41)30(2,3)4)14-35-13-17-7-8-20(43-5)25(32)24(17)26(35)39/h7-10,12,16H,6,11,13-15H2,1-5H3,(H,34,42)/t16?,31-/m0/s1
InChIKeyYQSWJOYKLOBHGF-XEIJMDPGSA-N
XLogP3.44
TPSA151.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.62
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-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-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 46190421) is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-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-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-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-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5C(=O)CCC5C)ccc4o3)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-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YQSWJOYKLOBHGF-XEIJMDPGSA-N. The full InChI is InChI=1S/C31H32FN5O8/c1-16-6-11-23(38)37(16)22-10-9-19-18(33-22)12-21(45-19)31(27(40)36(29(42)34-31)15-44-28(41)30(2,3)4)14-35-13-17-7-8-20(43-5)25(32)24(17)26(35)39/h7-10,12,16H,6,11,13-15H2,1-5H3,(H,34,42)/t16?,31-/m0/s1.
What are the key properties of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-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-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 621.62 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-[5-(2-methyl-5-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46190421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).