(1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

C13H15NO2 — CID 163388945

IUPAC(1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESCC1c2ccccc2CC2[C@H](C)OC(=O)N12
InChIInChI=1S/C13H15NO2/c1-8-11-6-4-3-5-10(11)7-12-9(2)16-13(15)14(8)12/h3-6,8-9,12H,7H2,1-2H3/t8?,9-,12?/m0/s1
InChIKeyFDUFNWUOPZXRJB-XEVUQIKYSA-N
MW217.27 g/mol
LogP2.51
Rot. Bonds

About (1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

(1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (PubChem CID 163388945) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
PubChem CID163388945
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESCC1c2ccccc2CC2[C@H](C)OC(=O)N12
InChIInChI=1S/C13H15NO2/c1-8-11-6-4-3-5-10(11)7-12-9(2)16-13(15)14(8)12/h3-6,8-9,12H,7H2,1-2H3/t8?,9-,12?/m0/s1
InChIKeyFDUFNWUOPZXRJB-XEVUQIKYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 91043961
(5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 155328439
4-[(1S,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]morpholine
CID 129392431
(4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione
CID 11425095
1-[(2S,3S)-2-methyl-3,4-dihydro-2H-chromen-3-yl]piperidine
CID 97302014
1,2-dimethyl-1,3-dihydroisoindole
CID 14708634
3-cyclohexyl-5-methyl-4-phenyl-1,3-oxazolidin-2-one
CID 123354245
(1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 6429796
methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate
CID 10612437
(1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
CID 98548263
(2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
CID 99128878
(5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 11458939

Frequently Asked Questions

What is the IUPAC name of (1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The IUPAC name of (1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (CID 163388945) is (1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.
What is the SMILES notation for (1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The canonical SMILES for (1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is CC1c2ccccc2CC2[C@H](C)OC(=O)N12.
What is the InChIKey of (1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The InChIKey is FDUFNWUOPZXRJB-XEVUQIKYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-8-11-6-4-3-5-10(11)7-12-9(2)16-13(15)14(8)12/h3-6,8-9,12H,7H2,1-2H3/t8?,9-,12?/m0/s1.
What are the key properties of (1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
(1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one has a molecular weight of 217.27 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is sourced from PubChem (CID 163388945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).