4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile

C20H16N2O3 — CID 90618069

IUPAC4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)cc1
InChIInChI=1S/C20H16N2O3/c21-13-14-5-7-15(8-6-14)18(23)22-11-9-20(10-12-22)17-4-2-1-3-16(17)19(24)25-20/h1-8H,9-12H2
InChIKeyIDDDNJQLORJGEZ-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.86
Rot. Bonds1

About 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile

4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile (PubChem CID 90618069) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile
PubChem CID90618069
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)cc1
InChIInChI=1S/C20H16N2O3/c21-13-14-5-7-15(8-6-14)18(23)22-11-9-20(10-12-22)17-4-2-1-3-16(17)19(24)25-20/h1-8H,9-12H2
InChIKeyIDDDNJQLORJGEZ-UHFFFAOYSA-N
XLogP2.86
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-Benzyl-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 10266406
2-fluoro-4-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile
CID 53354783
4-(2-{4-[2-(1-Oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl)benzonitrile
CID 56970861
3-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 141736874
3-[3-(4-benzylpiperazin-1-yl)propyl]-3H-2-benzofuran-1-one
CID 141736896
10b-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 455110
1''-(4-Fluorobenzyl)spiro[[2]benzofuran-1,4''-piperidin]-3-one
CID 44574528
ethyl 4-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylate
CID 5260631
2,5-difluoro-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile
CID 57331542
US8609678, N-(7-(hydroxyamino)-7-oxoheptyl)-4-(3-oxo-1-phenyl-1,3-dihydroisobenzofuran-1-yl)benzamide [160]
CID 87366232
US10723742, Example 140
CID 155883761
4-[[4-[3-(3-oxo-1H-2-benzofuran-1-yl)propyl]piperazin-1-yl]methyl]benzonitrile
CID 141736870

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile?
The IUPAC name of 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile (CID 90618069) is 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile.
What is the SMILES notation for 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile?
The canonical SMILES for 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)cc1.
What is the InChIKey of 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile?
The InChIKey is IDDDNJQLORJGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c21-13-14-5-7-15(8-6-14)18(23)22-11-9-20(10-12-22)17-4-2-1-3-16(17)19(24)25-20/h1-8H,9-12H2.
What are the key properties of 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile?
4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile has a molecular weight of 332.36 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile is sourced from PubChem (CID 90618069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).