7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile

C20H20BN3O4 — CID 169201438

IUPAC7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile
SMILESN#CB1CCC2(CC1)OCc1c2ccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H20BN3O4/c22-11-21-7-5-20(6-8-21)15-2-1-12-13(14(15)10-28-20)9-24(19(12)27)16-3-4-17(25)23-18(16)26/h1-2,16H,3-10H2,(H,23,25,26)
InChIKeyMQWHIRXMMWFUBV-UHFFFAOYSA-N
MW377.21 g/mol
LogP1.52
Rot. Bonds1

About 7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile

7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile (PubChem CID 169201438) has the molecular formula C20H20BN3O4 and a molecular weight of 377.21 g/mol. Its IUPAC name is 7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile.

Molecular Properties

Compound Name7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile
PubChem CID169201438
Molecular FormulaC20H20BN3O4
Molecular Weight377.21 g/mol
Exact Mass377.15
IUPAC Name7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile
SMILESN#CB1CCC2(CC1)OCc1c2ccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H20BN3O4/c22-11-21-7-5-20(6-8-21)15-2-1-12-13(14(15)10-28-20)9-24(19(12)27)16-3-4-17(25)23-18(16)26/h1-2,16H,3-10H2,(H,23,25,26)
InChIKeyMQWHIRXMMWFUBV-UHFFFAOYSA-N
XLogP1.52
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile
CID 169202834
N-[3-[[7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-piperidine]-1'-yl]methyl]phenyl]-4-methylbenzamide
CID 169201153
2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)-1-oxo-3H-isoindole-5-carbonitrile
CID 172602391
3-(7-oxospiro[1,5-dihydrofuro[3,4-f]isoindole-3,4'-piperidine]-6-yl)piperidine-2,6-dione
CID 169202846
3-(3'-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione
CID 169201293
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-(3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]quinolin-2-yl)piperidine-2,6-dione
CID 166660984
3-[7-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206578
3-(7-amino-5-deuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 88575829
(3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione
CID 170927595
4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 177017709
3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile?
The IUPAC name of 7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile (CID 169201438) is 7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile.
What is the SMILES notation for 7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile?
The canonical SMILES for 7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile is N#CB1CCC2(CC1)OCc1c2ccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile?
The InChIKey is MQWHIRXMMWFUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN3O4/c22-11-21-7-5-20(6-8-21)15-2-1-12-13(14(15)10-28-20)9-24(19(12)27)16-3-4-17(25)23-18(16)26/h1-2,16H,3-10H2,(H,23,25,26).
What are the key properties of 7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile?
7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile has a molecular weight of 377.21 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[1,8-dihydrofuro[3,4-e]isoindole-3,4'-borinane]-1'-carbonitrile is sourced from PubChem (CID 169201438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).