(3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

C26H25NO2 — CID 11501850

IUPAC(3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESO=C1[C@H](Cc2ccccc2)CC[C@]2(c3ccccc3)OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C26H25NO2/c28-25-22(18-20-10-4-1-5-11-20)16-17-26(23-14-8-3-9-15-23)27(25)24(19-29-26)21-12-6-2-7-13-21/h1-15,22,24H,16-19H2/t22-,24-,26+/m0/s1
InChIKeyJXMHHOYLUMYEBH-LLZJGCNPSA-N
MW383.49 g/mol
LogP5.09
Rot. Bonds4

About (3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

(3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 11501850) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is (3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID11501850
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name(3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESO=C1[C@H](Cc2ccccc2)CC[C@]2(c3ccccc3)OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C26H25NO2/c28-25-22(18-20-10-4-1-5-11-20)16-17-26(23-14-8-3-9-15-23)27(25)24(19-29-26)21-12-6-2-7-13-21/h1-15,22,24H,16-19H2/t22-,24-,26+/m0/s1
InChIKeyJXMHHOYLUMYEBH-LLZJGCNPSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one with MolForge

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Related Compounds

Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
8a-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 12278702
2-Benzyl-3-(2-morpholin-4-ylethoxy)-3-phenylisoindol-1-one
CID 44417645
(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
(2R,3R,8aS)-3-(hydroxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 736006
(2S-(2alpha,3beta,8abeta))-(+)-Hexahydro-3-(hydroxymethyl)-8a-methyl-2-phenyl-5H-oxazolo(3,2-a)pyridin-5-one
CID 3687915
(1R,3S,5S)-1,3,5-triphenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
CID 134192685
8a-ethyl-3-(hydroxymethyl)-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 359372
8a-(Trifluoromethyl)spiro[3,6,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-one
CID 57690275
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961496
(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961505
(3S,8aS)-8a-(4-fluoro-phenyl)-3-phenyl-hexahydro-oxazolo[3,2-a]pyridin-5-one
CID 58110194

Frequently Asked Questions

What is the IUPAC name of (3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 11501850) is (3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is O=C1[C@H](Cc2ccccc2)CC[C@]2(c3ccccc3)OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is JXMHHOYLUMYEBH-LLZJGCNPSA-N. The full InChI is InChI=1S/C26H25NO2/c28-25-22(18-20-10-4-1-5-11-20)16-17-26(23-14-8-3-9-15-23)27(25)24(19-29-26)21-12-6-2-7-13-21/h1-15,22,24H,16-19H2/t22-,24-,26+/m0/s1.
What are the key properties of (3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 383.49 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 11501850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).