N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide

C27H18FN3O7 — CID 168872213

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
SMILESO=C1CCC(N2Cc3c(ccc(CNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)c3F)C2=O)C(=O)N1
InChIInChI=1S/C27H18FN3O7/c28-21-12(5-6-15-17(21)11-31(27(15)37)18-7-8-20(32)30-25(18)35)10-29-26(36)19-9-16-22(33)13-3-1-2-4-14(13)23(34)24(16)38-19/h1-6,9,18H,7-8,10-11H2,(H,29,36)(H,30,32,35)
InChIKeyUDIXZHWIVNJGEV-UHFFFAOYSA-N
MW515.45 g/mol
LogP1.89
Rot. Bonds4

About N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide

N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide (PubChem CID 168872213) has the molecular formula C27H18FN3O7 and a molecular weight of 515.45 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
PubChem CID168872213
Molecular FormulaC27H18FN3O7
Molecular Weight515.45 g/mol
Exact Mass515.11
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
SMILESO=C1CCC(N2Cc3c(ccc(CNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)c3F)C2=O)C(=O)N1
InChIInChI=1S/C27H18FN3O7/c28-21-12(5-6-15-17(21)11-31(27(15)37)18-7-8-20(32)30-25(18)35)10-29-26(36)19-9-16-22(33)13-3-1-2-4-14(13)23(34)24(16)38-19/h1-6,9,18H,7-8,10-11H2,(H,29,36)(H,30,32,35)
InChIKeyUDIXZHWIVNJGEV-UHFFFAOYSA-N
XLogP1.89
TPSA142.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide with MolForge

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Related Compounds

4-cyclopropyl-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262442
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262387
N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 177262422
4-(dimethylamino)-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262438
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 172547402
2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 177262358
N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
CID 162648525
1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 172547293
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide
CID 168880101
N-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3-hydroxybenzamide
CID 177262491

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide (CID 168872213) is N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide is O=C1CCC(N2Cc3c(ccc(CNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)c3F)C2=O)C(=O)N1.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?
The InChIKey is UDIXZHWIVNJGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN3O7/c28-21-12(5-6-15-17(21)11-31(27(15)37)18-7-8-20(32)30-25(18)35)10-29-26(36)19-9-16-22(33)13-3-1-2-4-14(13)23(34)24(16)38-19/h1-6,9,18H,7-8,10-11H2,(H,29,36)(H,30,32,35).
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide has a molecular weight of 515.45 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide is sourced from PubChem (CID 168872213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).