N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide

C27H26FN3O3 — CID 166632320

IUPACN-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide
SMILESO=C(CN1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1)NCc1ccc(F)cc1
InChIInChI=1S/C27H26FN3O3/c28-23-13-11-20(12-14-23)17-29-25(32)19-30-15-16-31-24(18-30)27(34-26(31)33,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24H,15-19H2,(H,29,32)
InChIKeyAXXHPZIGJKUBQD-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.52
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide

N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide (PubChem CID 166632320) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide
PubChem CID166632320
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide
SMILESO=C(CN1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1)NCc1ccc(F)cc1
InChIInChI=1S/C27H26FN3O3/c28-23-13-11-20(12-14-23)17-29-25(32)19-30-15-16-31-24(18-30)27(34-26(31)33,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24H,15-19H2,(H,29,32)
InChIKeyAXXHPZIGJKUBQD-UHFFFAOYSA-N
XLogP3.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Sha-68
CID 11374217
Oxazolo[3,4-a]pyrazine derivative 3
CID 11177829
3-oxo-1,1-di(phenyl)-N-(2-piperidin-1-ylethyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[4,3-c]pyrazine-7-carboxamide
CID 23121947
Ethyl 2-[(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)amino]acetate
CID 23122008
Benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
CID 44560548
(R)-6-(2-aminoethyl)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 53473235
N-(2-((R)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl)ethyl)acetamide
CID 53473320
(6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 53473396
(R)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-(methylamino)ethyl)-1,3-oxazinan-2-one
CID 66856519
US9611232, Example 19
CID 74221641
3-(1-Benzyl-piperidin-4-yl)-5,5-diphenyl-oxazolidin-2-one
CID 16124710
3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 44560392

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide (CID 166632320) is N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide is O=C(CN1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide?
The InChIKey is AXXHPZIGJKUBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c28-23-13-11-20(12-14-23)17-29-25(32)19-30-15-16-31-24(18-30)27(34-26(31)33,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24H,15-19H2,(H,29,32).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide?
N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide has a molecular weight of 459.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)acetamide is sourced from PubChem (CID 166632320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).