1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one

C23H28N2O — CID 134791335

IUPAC1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
SMILESCc1cc(C)c(CN2CCC3(Cc4ccccc4CNC3=O)C2)c(C)c1
InChIInChI=1S/C23H28N2O/c1-16-10-17(2)21(18(3)11-16)14-25-9-8-23(15-25)12-19-6-4-5-7-20(19)13-24-22(23)26/h4-7,10-11H,8-9,12-15H2,1-3H3,(H,24,26)
InChIKeyVZQXQTOVROMOEH-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.68
Rot. Bonds2

About 1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one

1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one (PubChem CID 134791335) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
PubChem CID134791335
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
SMILESCc1cc(C)c(CN2CCC3(Cc4ccccc4CNC3=O)C2)c(C)c1
InChIInChI=1S/C23H28N2O/c1-16-10-17(2)21(18(3)11-16)14-25-9-8-23(15-25)12-19-6-4-5-7-20(19)13-24-22(23)26/h4-7,10-11H,8-9,12-15H2,1-3H3,(H,24,26)
InChIKeyVZQXQTOVROMOEH-UHFFFAOYSA-N
XLogP3.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The IUPAC name of 1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one (CID 134791335) is 1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The canonical SMILES for 1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one is Cc1cc(C)c(CN2CCC3(Cc4ccccc4CNC3=O)C2)c(C)c1.
What is the InChIKey of 1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The InChIKey is VZQXQTOVROMOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-16-10-17(2)21(18(3)11-16)14-25-9-8-23(15-25)12-19-6-4-5-7-20(19)13-24-22(23)26/h4-7,10-11H,8-9,12-15H2,1-3H3,(H,24,26).
What are the key properties of 1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one has a molecular weight of 348.49 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2,4,6-trimethylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one is sourced from PubChem (CID 134791335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).