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

C21H21F3N2O — CID 134788931

IUPAC1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCN(Cc1ccccc1C(F)(F)F)C2
InChIInChI=1S/C21H21F3N2O/c22-21(23,24)18-8-4-3-7-17(18)13-26-10-9-20(14-26)11-15-5-1-2-6-16(15)12-25-19(20)27/h1-8H,9-14H2,(H,25,27)
InChIKeyWWQHSCGJXKHKKY-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.77
Rot. Bonds2

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

1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one (PubChem CID 134788931) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
PubChem CID134788931
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCN(Cc1ccccc1C(F)(F)F)C2
InChIInChI=1S/C21H21F3N2O/c22-21(23,24)18-8-4-3-7-17(18)13-26-10-9-20(14-26)11-15-5-1-2-6-16(15)12-25-19(20)27/h1-8H,9-14H2,(H,25,27)
InChIKeyWWQHSCGJXKHKKY-UHFFFAOYSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1'-[(2-bromophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134788937
1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134788355
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'-[(1-methylpyrrol-2-yl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134788831
1'-(3-methylbutyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134789320
1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 134789298
1'-(cyclohexylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
CID 134788002
1'-[[4-(2-methylpropyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
CID 134791226
1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 155901788
1'-[(1-methylimidazol-2-yl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
CID 97452734
1'-(cyclohex-3-en-1-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 134791241

Frequently Asked Questions

What is the IUPAC name of 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The IUPAC name of 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one (CID 134788931) is 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The canonical SMILES for 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one is O=C1NCc2ccccc2CC12CCN(Cc1ccccc1C(F)(F)F)C2.
What is the InChIKey of 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The InChIKey is WWQHSCGJXKHKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O/c22-21(23,24)18-8-4-3-7-17(18)13-26-10-9-20(14-26)11-15-5-1-2-6-16(15)12-25-19(20)27/h1-8H,9-14H2,(H,25,27).
What are the key properties of 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one has a molecular weight of 374.41 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one is sourced from PubChem (CID 134788931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).