N-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

C27H26FN3O3 — CID 44560393

IUPACN-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C27H26FN3O3/c28-23-13-11-20(12-14-23)15-16-29-25(32)30-17-18-31-24(19-30)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)
InChIKeyIGSVNKNPJVFZQR-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.16
Rot. Bonds5

About N-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

N-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 44560393) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID44560393
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C27H26FN3O3/c28-23-13-11-20(12-14-23)15-16-29-25(32)30-17-18-31-24(19-30)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)
InChIKeyIGSVNKNPJVFZQR-UHFFFAOYSA-N
XLogP4.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
1-(2-((R)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl)ethyl)urea
CID 53473321
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
1-(2-((R)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl)ethyl)-3-methylurea
CID 53473322
1-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3-ethylurea
CID 53473323
3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea
CID 53473397
1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea
CID 53473483
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
3-oxo-1,1-diphenyl-N-(3-phenylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 44560395

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (CID 44560393) is N-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is O=C(NCCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is IGSVNKNPJVFZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c28-23-13-11-20(12-14-23)15-16-29-25(32)30-17-18-31-24(19-30)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-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is sourced from PubChem (CID 44560393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).