[(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone

C28H23N5O2 — CID 71225004

IUPAC[(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone
SMILESC[C@@H]1c2nnc(-c3coc(-c4ccccc4)n3)n2CCN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H23N5O2/c1-19-25-30-31-26(24-18-35-27(29-24)22-10-6-3-7-11-22)33(25)17-16-32(19)28(34)23-14-12-21(13-15-23)20-8-4-2-5-9-20/h2-15,18-19H,16-17H2,1H3/t19-/m1/s1
InChIKeyVAVVHMABVVFHBZ-LJQANCHMSA-N
MW461.53 g/mol
LogP5.48
Rot. Bonds4

About [(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone

[(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone (PubChem CID 71225004) has the molecular formula C28H23N5O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is [(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone
PubChem CID71225004
Molecular FormulaC28H23N5O2
Molecular Weight461.53 g/mol
Exact Mass461.19
IUPAC Name[(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone
SMILESC[C@@H]1c2nnc(-c3coc(-c4ccccc4)n3)n2CCN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H23N5O2/c1-19-25-30-31-26(24-18-35-27(29-24)22-10-6-3-7-11-22)33(25)17-16-32(19)28(34)23-14-12-21(13-15-23)20-8-4-2-5-9-20/h2-15,18-19H,16-17H2,1H3/t19-/m1/s1
InChIKeyVAVVHMABVVFHBZ-LJQANCHMSA-N
XLogP5.48
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone (CID 71225004) is [(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone is C[C@@H]1c2nnc(-c3coc(-c4ccccc4)n3)n2CCN1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone?
The InChIKey is VAVVHMABVVFHBZ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H23N5O2/c1-19-25-30-31-26(24-18-35-27(29-24)22-10-6-3-7-11-22)33(25)17-16-32(19)28(34)23-14-12-21(13-15-23)20-8-4-2-5-9-20/h2-15,18-19H,16-17H2,1H3/t19-/m1/s1.
What are the key properties of [(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone?
[(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone has a molecular weight of 461.53 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-8-methyl-3-(2-phenyl-1,3-oxazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 71225004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).