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

C27H27N3O3 — CID 44560392

IUPAC3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESC[C@@H](NC(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1)c1ccccc1
InChIInChI=1S/C27H27N3O3/c1-20(21-11-5-2-6-12-21)28-25(31)29-17-18-30-24(19-29)27(33-26(30)32,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24H,17-19H2,1H3,(H,28,31)/t20-,24?/m1/s1
InChIKeyAWXDMVLACWGXHK-CGHJUBPDSA-N
MW441.53 g/mol
LogP4.54
Rot. Bonds4

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

3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 44560392) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID44560392
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESC[C@@H](NC(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1)c1ccccc1
InChIInChI=1S/C27H27N3O3/c1-20(21-11-5-2-6-12-21)28-25(31)29-17-18-30-24(19-29)27(33-26(30)32,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24H,17-19H2,1H3,(H,28,31)/t20-,24?/m1/s1
InChIKeyAWXDMVLACWGXHK-CGHJUBPDSA-N
XLogP4.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of 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) is 3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.
What is the SMILES notation for 3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is C[C@@H](NC(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1)c1ccccc1.
What is the InChIKey of 3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is AWXDMVLACWGXHK-CGHJUBPDSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-20(21-11-5-2-6-12-21)28-25(31)29-17-18-30-24(19-29)27(33-26(30)32,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24H,17-19H2,1H3,(H,28,31)/t20-,24?/m1/s1.
What are the key properties of 3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,1-diphenyl-N-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is sourced from PubChem (CID 44560392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).