(8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C21H22N2O4 — CID 167962595

IUPAC(8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C(Cc1ccc(OCc2ccccc2)cc1)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C21H22N2O4/c24-20(22-10-11-23-18(13-22)15-27-21(23)25)12-16-6-8-19(9-7-16)26-14-17-4-2-1-3-5-17/h1-9,18H,10-15H2/t18-/m0/s1
InChIKeyUZASANYGUUACKJ-SFHVURJKSA-N
MW366.42 g/mol
LogP2.47
Rot. Bonds5

About (8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 167962595) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID167962595
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C(Cc1ccc(OCc2ccccc2)cc1)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C21H22N2O4/c24-20(22-10-11-23-18(13-22)15-27-21(23)25)12-16-6-8-19(9-7-16)26-14-17-4-2-1-3-5-17/h1-9,18H,10-15H2/t18-/m0/s1
InChIKeyUZASANYGUUACKJ-SFHVURJKSA-N
XLogP2.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110741626
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
3-[1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159818
(6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529012
(8aS)-3-oxo-N-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 131632861
1-cyclopropyl-4-(2-phenylacetyl)piperazin-2-one
CID 110720747
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154693
ethyl 2-[(4S)-2-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-3-yl]pentanoate
CID 139677052
2-oxo-3-(4-phenylmethoxyphenyl)propanoic acid
CID 563772
2-(4-methoxyphenyl)-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 110658153
1-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]-2-phenylethanone
CID 46041088

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 167962595) is (8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is O=C(Cc1ccc(OCc2ccccc2)cc1)N1CCN2C(=O)OC[C@@H]2C1.
What is the InChIKey of (8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is UZASANYGUUACKJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-20(22-10-11-23-18(13-22)15-27-21(23)25)12-16-6-8-19(9-7-16)26-14-17-4-2-1-3-5-17/h1-9,18H,10-15H2/t18-/m0/s1.
What are the key properties of (8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 366.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[2-(4-phenylmethoxyphenyl)acetyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 167962595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).