[(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 benzoate

C31H22F2N4O8 — CID 46190296

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 benzoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(c(F)c4o3)C(=O)NC5)NC(=O)N(COC(=O)c3ccccc3)C1=O)C2
InChIInChI=1S/C31H22F2N4O8/c1-43-19-8-7-16-12-36(27(39)22(16)23(19)32)13-31(20-10-17-9-18-11-34-26(38)21(18)24(33)25(17)45-20)29(41)37(30(42)35-31)14-44-28(40)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,34,38)(H,35,42)/t31-/m0/s1
InChIKeyXNIDDXBCEOUWKV-HKBQPEDESA-N
MW616.53 g/mol
LogP3.18
Rot. Bonds7

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 benzoate

[(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 benzoate (PubChem CID 46190296) has the molecular formula C31H22F2N4O8 and a molecular weight of 616.53 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 benzoate.

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 benzoate
PubChem CID46190296
Molecular FormulaC31H22F2N4O8
Molecular Weight616.53 g/mol
Exact Mass616.14
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 benzoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(c(F)c4o3)C(=O)NC5)NC(=O)N(COC(=O)c3ccccc3)C1=O)C2
InChIInChI=1S/C31H22F2N4O8/c1-43-19-8-7-16-12-36(27(39)22(16)23(19)32)13-31(20-10-17-9-18-11-34-26(38)21(18)24(33)25(17)45-20)29(41)37(30(42)35-31)14-44-28(40)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,34,38)(H,35,42)/t31-/m0/s1
InChIKeyXNIDDXBCEOUWKV-HKBQPEDESA-N
XLogP3.18
TPSA147.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.53
LogP ≤ 53.18
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 benzoate?
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 benzoate (CID 46190296) 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 benzoate.
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 benzoate?
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 benzoate is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(c(F)c4o3)C(=O)NC5)NC(=O)N(COC(=O)c3ccccc3)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 benzoate?
The InChIKey is XNIDDXBCEOUWKV-HKBQPEDESA-N. The full InChI is InChI=1S/C31H22F2N4O8/c1-43-19-8-7-16-12-36(27(39)22(16)23(19)32)13-31(20-10-17-9-18-11-34-26(38)21(18)24(33)25(17)45-20)29(41)37(30(42)35-31)14-44-28(40)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,34,38)(H,35,42)/t31-/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 benzoate?
[(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 benzoate has a molecular weight of 616.53 g/mol, XLogP of 3.18, 7 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 benzoate is sourced from PubChem (CID 46190296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).