5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one

C16H23N3O — CID 155982691

IUPAC5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one
SMILESCCN1Cc2ccccc2NC2(CCNCC2)CC1=O
InChIInChI=1S/C16H23N3O/c1-2-19-12-13-5-3-4-6-14(13)18-16(11-15(19)20)7-9-17-10-8-16/h3-6,17-18H,2,7-12H2,1H3
InChIKeyAXRRTGGEULHMFO-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.97
Rot. Bonds1

About 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one

5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one (PubChem CID 155982691) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one
PubChem CID155982691
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one
SMILESCCN1Cc2ccccc2NC2(CCNCC2)CC1=O
InChIInChI=1S/C16H23N3O/c1-2-19-12-13-5-3-4-6-14(13)18-16(11-15(19)20)7-9-17-10-8-16/h3-6,17-18H,2,7-12H2,1H3
InChIKeyAXRRTGGEULHMFO-UHFFFAOYSA-N
XLogP1.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one?
The IUPAC name of 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one (CID 155982691) is 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one.
What is the SMILES notation for 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one?
The canonical SMILES for 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one is CCN1Cc2ccccc2NC2(CCNCC2)CC1=O.
What is the InChIKey of 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one?
The InChIKey is AXRRTGGEULHMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-19-12-13-5-3-4-6-14(13)18-16(11-15(19)20)7-9-17-10-8-16/h3-6,17-18H,2,7-12H2,1H3.
What are the key properties of 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one?
5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one has a molecular weight of 273.38 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one is sourced from PubChem (CID 155982691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).