1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one

C21H28N2O — CID 134791241

IUPAC1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCCN(CC1CC=CCC1)C2
InChIInChI=1S/C21H28N2O/c24-20-21(13-18-9-4-5-10-19(18)14-22-20)11-6-12-23(16-21)15-17-7-2-1-3-8-17/h1-2,4-5,9-10,17H,3,6-8,11-16H2,(H,22,24)
InChIKeyWCQKOUKUMVTWLA-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.30
Rot. Bonds2

About 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one

1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one (PubChem CID 134791241) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one.

Molecular Properties

Compound Name1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
PubChem CID134791241
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCCN(CC1CC=CCC1)C2
InChIInChI=1S/C21H28N2O/c24-20-21(13-18-9-4-5-10-19(18)14-22-20)11-6-12-23(16-21)15-17-7-2-1-3-8-17/h1-2,4-5,9-10,17H,3,6-8,11-16H2,(H,22,24)
InChIKeyWCQKOUKUMVTWLA-UHFFFAOYSA-N
XLogP3.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1'-(cyclohexylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
CID 134788002
1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 134789298
1'-[(2-methylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 134789608
1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 155901788
1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134789320
1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134788831
1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134788937
1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134788931
1'-(cyclopentylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-3-one
CID 134789246
1'-(1H-indol-3-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134790387
1'-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 134790743
1'-propylspiro[1,4-dihydroquinoline-3,3'-piperidine]-2-one;hydrochloride
CID 23500757

Frequently Asked Questions

What is the IUPAC name of 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
The IUPAC name of 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one (CID 134791241) is 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one.
What is the SMILES notation for 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
The canonical SMILES for 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one is O=C1NCc2ccccc2CC12CCCN(CC1CC=CCC1)C2.
What is the InChIKey of 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
The InChIKey is WCQKOUKUMVTWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c24-20-21(13-18-9-4-5-10-19(18)14-22-20)11-6-12-23(16-21)15-17-7-2-1-3-8-17/h1-2,4-5,9-10,17H,3,6-8,11-16H2,(H,22,24).
What are the key properties of 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one has a molecular weight of 324.47 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one is sourced from PubChem (CID 134791241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).