(3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one

C21H23NO2 — CID 10947209

IUPAC(3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
SMILESC[C@@]1(c2ccccc2)OC[C@@H]2CC[C@@H](Cc3ccccc3)C(=O)N21
InChIInChI=1S/C21H23NO2/c1-21(18-10-6-3-7-11-18)22-19(15-24-21)13-12-17(20(22)23)14-16-8-4-2-5-9-16/h2-11,17,19H,12-15H2,1H3/t17-,19-,21-/m0/s1
InChIKeyAFGSRZWGPCPAHN-CUWPLCDZSA-N
MW321.42 g/mol
LogP3.74
Rot. Bonds3

About (3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one

(3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one (PubChem CID 10947209) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one.

Molecular Properties

Compound Name(3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
PubChem CID10947209
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
SMILESC[C@@]1(c2ccccc2)OC[C@@H]2CC[C@@H](Cc3ccccc3)C(=O)N21
InChIInChI=1S/C21H23NO2/c1-21(18-10-6-3-7-11-18)22-19(15-24-21)13-12-17(20(22)23)14-16-8-4-2-5-9-16/h2-11,17,19H,12-15H2,1H3/t17-,19-,21-/m0/s1
InChIKeyAFGSRZWGPCPAHN-CUWPLCDZSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one with MolForge

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Launch Full Analysis

Related Compounds

Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-phenyl-
CID 201903
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(p-tolyl)-
CID 201905
8a-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 12278702
(1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one
CID 162677027
(4R)-1-[(1S)-1-phenylethyl]-4-phenylmethoxypyrrolidin-2-one
CID 134918156
(4S,5R)-3-((2R,3R)-2,3-Dimethyl-hexanoyl)-4,5-diphenyl-oxazolidin-2-one
CID 25232465
8a-ethyl-3-(hydroxymethyl)-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 359372
1-[(1S,2R)-2-(4-fluorophenyl)-1-phenyl-2-propoxyethyl]pyrrolidin-2-one
CID 12003586
1-[(1R,2S)-2-(4-fluorophenyl)-1-phenyl-2-propoxyethyl]pyrrolidin-2-one
CID 12003587
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 24889112
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961376

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one?
The IUPAC name of (3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one (CID 10947209) is (3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one.
What is the SMILES notation for (3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one?
The canonical SMILES for (3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one is C[C@@]1(c2ccccc2)OC[C@@H]2CC[C@@H](Cc3ccccc3)C(=O)N21.
What is the InChIKey of (3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one?
The InChIKey is AFGSRZWGPCPAHN-CUWPLCDZSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21(18-10-6-3-7-11-18)22-19(15-24-21)13-12-17(20(22)23)14-16-8-4-2-5-9-16/h2-11,17,19H,12-15H2,1H3/t17-,19-,21-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one?
(3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one has a molecular weight of 321.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aS)-6-benzyl-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one is sourced from PubChem (CID 10947209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).