7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

C27H27N3O3 — CID 44560593

IUPAC7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C27H27N3O3/c28-23(18-20-10-4-1-5-11-20)25(31)29-16-17-30-24(19-29)27(33-26(30)32,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24H,16-19,28H2/t23-,24?/m1/s1
InChIKeyWSHSOMYIOWSNQH-MIHMCVIASA-N
MW441.53 g/mol
LogP3.16
Rot. Bonds5

About 7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 44560593) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID44560593
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C27H27N3O3/c28-23(18-20-10-4-1-5-11-20)25(31)29-16-17-30-24(19-29)27(33-26(30)32,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24H,16-19,28H2/t23-,24?/m1/s1
InChIKeyWSHSOMYIOWSNQH-MIHMCVIASA-N
XLogP3.16
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 44560593) is 7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is N[C@H](Cc1ccccc1)C(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of 7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is WSHSOMYIOWSNQH-MIHMCVIASA-N. The full InChI is InChI=1S/C27H27N3O3/c28-23(18-20-10-4-1-5-11-20)25(31)29-16-17-30-24(19-29)27(33-26(30)32,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24H,16-19,28H2/t23-,24?/m1/s1.
What are the key properties of 7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 441.53 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-amino-3-phenylpropanoyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 44560593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).