8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

C22H23F3N2O2 — CID 146046734

IUPAC8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C1OCC2(Cc3ccccc3)CN(Cc3cccc(CC(F)(F)F)c3)CCN12
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)13-18-7-4-8-19(11-18)14-26-9-10-27-20(28)29-16-21(27,15-26)12-17-5-2-1-3-6-17/h1-8,11H,9-10,12-16H2
InChIKeyZKJDBKROBCTJGW-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.04
Rot. Bonds5

About 8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 146046734) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID146046734
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C1OCC2(Cc3ccccc3)CN(Cc3cccc(CC(F)(F)F)c3)CCN12
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)13-18-7-4-8-19(11-18)14-26-9-10-27-20(28)29-16-21(27,15-26)12-17-5-2-1-3-6-17/h1-8,11H,9-10,12-16H2
InChIKeyZKJDBKROBCTJGW-UHFFFAOYSA-N
XLogP4.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775129
(4S)-3-[2-(2,5-difluorophenyl)prop-2-enyl]-4-ethenyl-4-phenyl-1,3-oxazolidin-2-one
CID 134951393
(4R,5S)-3,4-dibenzyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 100998255
3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4-ethyl-4-octyl-1,3-oxazolidin-2-one
CID 17821041
8a-[(2-fluorophenyl)methyl]-1-methylidene-7-propan-2-yl-6,8-dihydro-5H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 22957211
2-Benzyl-4-[(3,5-bis-trifluoromethyl-benzyl)-methoxycarbonyl-amino]-6-methoxymethyl-piperidine-1-carboxylic acid tert-butyl ester
CID 25005368
tert-butyl (2S,4R,6S)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate
CID 57963501
(1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 58622432
4-[2-Methoxy-1-(3-trifluoromethyl-phenyl)-ethyl]-piperazine-1-carboxylic acid tert-butyl ester
CID 59011945
5-Hexyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 59580315
(8aS)-8a-[(2-fluorophenyl)methyl]-1-methylidene-7-propan-2-yl-6,8-dihydro-5H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 59904250
(8aR)-8a-[(2-fluorophenyl)methyl]-1-methylidene-7-propan-2-yl-6,8-dihydro-5H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 59959648

Frequently Asked Questions

What is the IUPAC name of 8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 146046734) is 8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is O=C1OCC2(Cc3ccccc3)CN(Cc3cccc(CC(F)(F)F)c3)CCN12.
What is the InChIKey of 8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is ZKJDBKROBCTJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-22(24,25)13-18-7-4-8-19(11-18)14-26-9-10-27-20(28)29-16-21(27,15-26)12-17-5-2-1-3-6-17/h1-8,11H,9-10,12-16H2.
What are the key properties of 8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 404.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-benzyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 146046734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).