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

C21H23NO2 — CID 11782220

IUPAC(3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESC[C@@]12C[C@H](Cc3ccccc3)CC(=O)N1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C21H23NO2/c1-21-14-17(12-16-8-4-2-5-9-16)13-20(23)22(21)19(15-24-21)18-10-6-3-7-11-18/h2-11,17,19H,12-15H2,1H3/t17-,19-,21-/m1/s1
InChIKeyBRXSNXKLEVHRRX-YFVAEKQCSA-N
MW321.42 g/mol
LogP3.96
Rot. Bonds3

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

(3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 11782220) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID11782220
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESC[C@@]12C[C@H](Cc3ccccc3)CC(=O)N1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C21H23NO2/c1-21-14-17(12-16-8-4-2-5-9-16)13-20(23)22(21)19(15-24-21)18-10-6-3-7-11-18/h2-11,17,19H,12-15H2,1H3/t17-,19-,21-/m1/s1
InChIKeyBRXSNXKLEVHRRX-YFVAEKQCSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one
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(3S,8aR)-8a-methyl-3-phenyl-3,8-dihydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10966283
(1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154571867
(3R,8R,8aS)-6,6,8-triethyl-8a-methyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11522556
(3R,6R,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11552713
(1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154818301
(2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one
CID 57386761
(7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 70661247
(1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one
CID 98550157
(2R,3R,3'S,7'aR)-7'a-methyl-2,3'-diphenylspiro[1,2-dihydroindole-3,6'-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole]-5'-one
CID 102430692
(3R,8R,8aR)-6,6,8-triethyl-3,8a-diphenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11703557
(3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10777688

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 11782220) is (3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is C[C@@]12C[C@H](Cc3ccccc3)CC(=O)N1[C@@H](c1ccccc1)CO2.
What is the InChIKey of (3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is BRXSNXKLEVHRRX-YFVAEKQCSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21-14-17(12-16-8-4-2-5-9-16)13-20(23)22(21)19(15-24-21)18-10-6-3-7-11-18/h2-11,17,19H,12-15H2,1H3/t17-,19-,21-/m1/s1.
What are the key properties of (3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 321.42 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 11782220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).