3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one

C23H25F3N6O2 — CID 46276340

IUPAC3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one
SMILESO=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25F3N6O2/c24-23(25,26)16-5-4-6-17(13-16)29-9-11-30(12-10-29)19(33)14-31-15-27-21-20(22(31)34)28-18-7-2-1-3-8-32(18)21/h4-6,13,15H,1-3,7-12,14H2
InChIKeyIAXZAOGEHOCIFG-UHFFFAOYSA-N
MW474.49 g/mol
LogP2.69
Rot. Bonds3

About 3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one

3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one (PubChem CID 46276340) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one.

Molecular Properties

Compound Name3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one
PubChem CID46276340
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one
SMILESO=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25F3N6O2/c24-23(25,26)16-5-4-6-17(13-16)29-9-11-30(12-10-29)19(33)14-31-15-27-21-20(22(31)34)28-18-7-2-1-3-8-32(18)21/h4-6,13,15H,1-3,7-12,14H2
InChIKeyIAXZAOGEHOCIFG-UHFFFAOYSA-N
XLogP2.69
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one with MolForge

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Related Compounds

3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione
CID 31482926
5-nitro-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 40660856
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 55330868
2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one
CID 121052702
1-(2-oxo-2-piperidin-1-ylethyl)-9-phenylpurin-6-one
CID 122149405
N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
CID 45106625
2-(5,6,7,8-tetrahydroquinolin-4-yloxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 90640951
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
8-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 170721959
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate
CID 60599399
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 17490131
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442446

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one?
The IUPAC name of 3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one (CID 46276340) is 3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one.
What is the SMILES notation for 3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one?
The canonical SMILES for 3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one is O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one?
The InChIKey is IAXZAOGEHOCIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c24-23(25,26)16-5-4-6-17(13-16)29-9-11-30(12-10-29)19(33)14-31-15-27-21-20(22(31)34)28-18-7-2-1-3-8-32(18)21/h4-6,13,15H,1-3,7-12,14H2.
What are the key properties of 3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one?
3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one has a molecular weight of 474.49 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one is sourced from PubChem (CID 46276340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).