4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile

C21H22N4O — CID 134788172

IUPAC4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)NCc2ccccc2NC3=O)cc1
InChIInChI=1S/C21H22N4O/c22-13-16-5-7-17(8-6-16)15-25-11-9-21(10-12-25)20(26)24-19-4-2-1-3-18(19)14-23-21/h1-8,23H,9-12,14-15H2,(H,24,26)
InChIKeyZLQUEKPGZUILMX-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.63
Rot. Bonds2

About 4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile

4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile (PubChem CID 134788172) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile
PubChem CID134788172
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)NCc2ccccc2NC3=O)cc1
InChIInChI=1S/C21H22N4O/c22-13-16-5-7-17(8-6-16)15-25-11-9-21(10-12-25)20(26)24-19-4-2-1-3-18(19)14-23-21/h1-8,23H,9-12,14-15H2,(H,24,26)
InChIKeyZLQUEKPGZUILMX-UHFFFAOYSA-N
XLogP2.63
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile (CID 134788172) is 4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCC3(CC2)NCc2ccccc2NC3=O)cc1.
What is the InChIKey of 4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile?
The InChIKey is ZLQUEKPGZUILMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c22-13-16-5-7-17(8-6-16)15-25-11-9-21(10-12-25)20(26)24-19-4-2-1-3-18(19)14-23-21/h1-8,23H,9-12,14-15H2,(H,24,26).
What are the key properties of 4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile?
4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile has a molecular weight of 346.43 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-1'-yl)methyl]benzonitrile is sourced from PubChem (CID 134788172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).