(2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one

C15H17NO2 — CID 135021309

IUPAC(2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one
SMILESC=C[C@]1(C)C[C@@H]2c3ccccc3CCN2C(=O)O1
InChIInChI=1S/C15H17NO2/c1-3-15(2)10-13-12-7-5-4-6-11(12)8-9-16(13)14(17)18-15/h3-7,13H,1,8-10H2,2H3/t13-,15-/m1/s1
InChIKeyDKZYOBHBHFRSAG-UKRRQHHQSA-N
MW243.31 g/mol
LogP3.07
Rot. Bonds1

About (2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one

(2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one (PubChem CID 135021309) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one.

Molecular Properties

Compound Name(2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one
PubChem CID135021309
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one
SMILESC=C[C@]1(C)C[C@@H]2c3ccccc3CCN2C(=O)O1
InChIInChI=1S/C15H17NO2/c1-3-15(2)10-13-12-7-5-4-6-11(12)8-9-16(13)14(17)18-15/h3-7,13H,1,8-10H2,2H3/t13-,15-/m1/s1
InChIKeyDKZYOBHBHFRSAG-UKRRQHHQSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one
CID 102418176
2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 4314166
1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
CID 13144291
1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3702529
(1S,12S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraen-14-one
CID 7091393
3,3'-diphenyl-2,2'-spirobi[1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline]
CID 11834992
1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one
CID 102593110
(3E,11bR)-3-(dimethylaminomethylidene)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 1478903
2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 134951940
4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione
CID 15895735
(4S,10R)-4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one
CID 933532
2-ethenyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 168728590

Frequently Asked Questions

What is the IUPAC name of (2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one?
The IUPAC name of (2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one (CID 135021309) is (2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one.
What is the SMILES notation for (2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one?
The canonical SMILES for (2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one is C=C[C@]1(C)C[C@@H]2c3ccccc3CCN2C(=O)O1.
What is the InChIKey of (2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one?
The InChIKey is DKZYOBHBHFRSAG-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-15(2)10-13-12-7-5-4-6-11(12)8-9-16(13)14(17)18-15/h3-7,13H,1,8-10H2,2H3/t13-,15-/m1/s1.
What are the key properties of (2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one?
(2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one has a molecular weight of 243.31 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one is sourced from PubChem (CID 135021309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).