methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate

C23H26N2O4 — CID 101195138

IUPACmethyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1CCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-16-21(22(26)28-2)19(14-13-17-9-5-3-6-10-17)25-20(15-29-23(27)24(16)25)18-11-7-4-8-12-18/h3-12,16,19-21H,13-15H2,1-2H3/t16-,19+,20+,21-/m1/s1
InChIKeyXXSZBBJAFKWLMK-MBPVOVBZSA-N
MW394.47 g/mol
LogP3.59
Rot. Bonds5

About methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate

methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate (PubChem CID 101195138) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate
PubChem CID101195138
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1CCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-16-21(22(26)28-2)19(14-13-17-9-5-3-6-10-17)25-20(15-29-23(27)24(16)25)18-11-7-4-8-12-18/h3-12,16,19-21H,13-15H2,1-2H3/t16-,19+,20+,21-/m1/s1
InChIKeyXXSZBBJAFKWLMK-MBPVOVBZSA-N
XLogP3.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-phenyl-3-[(3R)-3-phenylbutanoyl]-1,3-oxazolidin-2-one
CID 10267335
methyl (3R,6R,7S,8aS)-5-oxo-3,7-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 10784115
dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 10938480
methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-propyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate
CID 11244468
dimethyl (4R,6S,7S,8R)-1-oxo-4-phenyl-6-propyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 11485696
(3R,6S,8aR)-6-benzyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11522402
methyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 11775487
dimethyl (4R,6S,7S,8R)-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 12008491
dimethyl (4R,6S,7S,8S)-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 12008492
(4S)-3-[(3S)-4-methyl-3-phenylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15296205
(4R,6R,8R)-8-hexyl-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazin-1-one
CID 15468887
dimethyl (4R,6S,7S,8S)-1-oxo-4-phenyl-6-propyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 15468897

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate?
The IUPAC name of methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate (CID 101195138) is methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate.
What is the SMILES notation for methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate?
The canonical SMILES for methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate is COC(=O)[C@@H]1[C@@H](C)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1CCc1ccccc1.
What is the InChIKey of methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate?
The InChIKey is XXSZBBJAFKWLMK-MBPVOVBZSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16-21(22(26)28-2)19(14-13-17-9-5-3-6-10-17)25-20(15-29-23(27)24(16)25)18-11-7-4-8-12-18/h3-12,16,19-21H,13-15H2,1-2H3/t16-,19+,20+,21-/m1/s1.
What are the key properties of methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate?
methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate is sourced from PubChem (CID 101195138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).