1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one

C21H19F3N2O3 — CID 134794743

IUPAC1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)COc1ccccc1NC2=O
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)15-7-5-14(6-8-15)18(27)26-11-9-20(10-12-26)13-29-17-4-2-1-3-16(17)25-19(20)28/h1-8H,9-13H2,(H,25,28)
InChIKeyQDKWHDJOKQMOKD-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.96
Rot. Bonds1

About 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one

1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one (PubChem CID 134794743) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
PubChem CID134794743
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)COc1ccccc1NC2=O
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)15-7-5-14(6-8-15)18(27)26-11-9-20(10-12-26)13-29-17-4-2-1-3-16(17)25-19(20)28/h1-8H,9-13H2,(H,25,28)
InChIKeyQDKWHDJOKQMOKD-UHFFFAOYSA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1'-[4-(trifluoromethyl)benzoyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-one
CID 134791811
1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110068864
7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099119
1'-[4-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618118
1'-[(4-fluorophenyl)methyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
CID 134791874
1'-[4-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585914
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 131702366
1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
CID 134793162
(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84582397
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 157324305
2-oxo-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetaldehyde
CID 139296092
[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55836982

Frequently Asked Questions

What is the IUPAC name of 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one?
The IUPAC name of 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one (CID 134794743) is 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one?
The canonical SMILES for 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one is O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)COc1ccccc1NC2=O.
What is the InChIKey of 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one?
The InChIKey is QDKWHDJOKQMOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c22-21(23,24)15-7-5-14(6-8-15)18(27)26-11-9-20(10-12-26)13-29-17-4-2-1-3-16(17)25-19(20)28/h1-8H,9-13H2,(H,25,28).
What are the key properties of 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one?
1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one has a molecular weight of 404.39 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one is sourced from PubChem (CID 134794743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).