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

C21H28N2O — CID 134790973

IUPAC1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCCCN2CC1CC=CCC1
InChIInChI=1S/C21H28N2O/c24-20-21(14-18-10-4-5-11-19(18)15-22-20)12-6-7-13-23(21)16-17-8-2-1-3-9-17/h1-2,4-5,10-11,17H,3,6-9,12-16H2,(H,22,24)
InChIKeyWBWILDXUGVDWNV-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.44
Rot. Bonds2

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

1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-3-one (PubChem CID 134790973) 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-4,2'-piperidine]-3-one.

Molecular Properties

Compound Name1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-3-one
PubChem CID134790973
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCCCN2CC1CC=CCC1
InChIInChI=1S/C21H28N2O/c24-20-21(14-18-10-4-5-11-19(18)15-22-20)12-6-7-13-23(21)16-17-8-2-1-3-9-17/h1-2,4-5,10-11,17H,3,6-9,12-16H2,(H,22,24)
InChIKeyWBWILDXUGVDWNV-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-3-one?
The IUPAC name of 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-3-one (CID 134790973) is 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-3-one.
What is the SMILES notation for 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-3-one?
The canonical SMILES for 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-3-one is O=C1NCc2ccccc2CC12CCCCN2CC1CC=CCC1.
What is the InChIKey of 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-3-one?
The InChIKey is WBWILDXUGVDWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c24-20-21(14-18-10-4-5-11-19(18)15-22-20)12-6-7-13-23(21)16-17-8-2-1-3-9-17/h1-2,4-5,10-11,17H,3,6-9,12-16H2,(H,22,24).
What are the key properties of 1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-3-one?
1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-3-one has a molecular weight of 324.47 g/mol, XLogP of 3.44, 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-4,2'-piperidine]-3-one is sourced from PubChem (CID 134790973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).