1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one

C25H32N2O — CID 134791226

IUPAC1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
SMILESCC(C)Cc1ccc(CN2CCC3(CC2)Cc2ccccc2CNC3=O)cc1
InChIInChI=1S/C25H32N2O/c1-19(2)15-20-7-9-21(10-8-20)18-27-13-11-25(12-14-27)16-22-5-3-4-6-23(22)17-26-24(25)28/h3-10,19H,11-18H2,1-2H3,(H,26,28)
InChIKeyVWEFABWACRMLIO-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.34
Rot. Bonds4

About 1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one

1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one (PubChem CID 134791226) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
PubChem CID134791226
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
SMILESCC(C)Cc1ccc(CN2CCC3(CC2)Cc2ccccc2CNC3=O)cc1
InChIInChI=1S/C25H32N2O/c1-19(2)15-20-7-9-21(10-8-20)18-27-13-11-25(12-14-27)16-22-5-3-4-6-23(22)17-26-24(25)28/h3-10,19H,11-18H2,1-2H3,(H,26,28)
InChIKeyVWEFABWACRMLIO-UHFFFAOYSA-N
XLogP4.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134789320
1'-[(1-methylimidazol-2-yl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
CID 97452734
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'-[(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'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
CID 97415799
1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 155901788
1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134788931
1'-(1H-indol-3-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134790387
1'-[(2-methylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 134789608
1'-benzylspiro[3H-indene-2,4'-piperidine]-1-one
CID 10613541

Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one?
The IUPAC name of 1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one (CID 134791226) is 1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one.
What is the SMILES notation for 1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one?
The canonical SMILES for 1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one is CC(C)Cc1ccc(CN2CCC3(CC2)Cc2ccccc2CNC3=O)cc1.
What is the InChIKey of 1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one?
The InChIKey is VWEFABWACRMLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c1-19(2)15-20-7-9-21(10-8-20)18-27-13-11-25(12-14-27)16-22-5-3-4-6-23(22)17-26-24(25)28/h3-10,19H,11-18H2,1-2H3,(H,26,28).
What are the key properties of 1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one?
1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one has a molecular weight of 376.54 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one is sourced from PubChem (CID 134791226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).