(5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

C33H30FN3O3 — CID 166629078

IUPAC(5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1C[C@H](Cc2ccccc2)N2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1
InChIInChI=1S/C33H30FN3O3/c34-28-18-16-25(17-19-28)21-35-31(38)36-22-29(20-24-10-4-1-5-11-24)37-30(23-36)33(40-32(37)39,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,29-30H,20-23H2,(H,35,38)/t29-,30+/m0/s1
InChIKeyXDXPOTRKRPHBQE-XZWHSSHBSA-N
MW535.62 g/mol
LogP5.73
Rot. Bonds6

About (5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

(5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 166629078) has the molecular formula C33H30FN3O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is (5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID166629078
Molecular FormulaC33H30FN3O3
Molecular Weight535.62 g/mol
Exact Mass535.23
IUPAC Name(5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1C[C@H](Cc2ccccc2)N2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1
InChIInChI=1S/C33H30FN3O3/c34-28-18-16-25(17-19-28)21-35-31(38)36-22-29(20-24-10-4-1-5-11-24)37-30(23-36)33(40-32(37)39,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,29-30H,20-23H2,(H,35,38)/t29-,30+/m0/s1
InChIKeyXDXPOTRKRPHBQE-XZWHSSHBSA-N
XLogP5.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of (5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (CID 166629078) is (5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-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 (5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for (5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is O=C(NCc1ccc(F)cc1)N1C[C@H](Cc2ccccc2)N2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1.
What is the InChIKey of (5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is XDXPOTRKRPHBQE-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H30FN3O3/c34-28-18-16-25(17-19-28)21-35-31(38)36-22-29(20-24-10-4-1-5-11-24)37-30(23-36)33(40-32(37)39,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,29-30H,20-23H2,(H,35,38)/t29-,30+/m0/s1.
What are the key properties of (5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
(5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide has a molecular weight of 535.62 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aR)-5-benzyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is sourced from PubChem (CID 166629078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).