(3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

C14H15NO3 — CID 14423901

IUPAC(3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESC=C[C@H]1OC(=O)N2c3ccc(OC)cc3CC[C@H]12
InChIInChI=1S/C14H15NO3/c1-3-13-12-6-4-9-8-10(17-2)5-7-11(9)15(12)14(16)18-13/h3,5,7-8,12-13H,1,4,6H2,2H3/t12-,13-/m1/s1
InChIKeyGWSMRZNKBOTUFD-CHWSQXEVSA-N
MW245.28 g/mol
LogP2.52
Rot. Bonds2

About (3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

(3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (PubChem CID 14423901) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.

Molecular Properties

Compound Name(3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
PubChem CID14423901
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESC=C[C@H]1OC(=O)N2c3ccc(OC)cc3CC[C@H]12
InChIInChI=1S/C14H15NO3/c1-3-13-12-6-4-9-8-10(17-2)5-7-11(9)15(12)14(16)18-13/h3,5,7-8,12-13H,1,4,6H2,2H3/t12-,13-/m1/s1
InChIKeyGWSMRZNKBOTUFD-CHWSQXEVSA-N
XLogP2.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one with MolForge

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Related Compounds

(3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 22874112
(3S,3aR)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 15341577
(3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 22874131
7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 19039862
[(3R,3aR)-3-(methoxymethyl)-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-7-yl] trifluoromethanesulfonate
CID 15341587
(3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 22874123
6-methoxy-2,3,3a,4-tetrahydropyrrolo[1,2-a]indol-1-one
CID 86072442
3-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 140970245
(3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one
CID 102481891
1-deuterio-8-methoxy-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
CID 142637622
13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162852444
5-methoxy-1-methylsulfonyl-2,3-dihydroindole
CID 110714108

Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The IUPAC name of (3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (CID 14423901) is (3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.
What is the SMILES notation for (3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The canonical SMILES for (3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is C=C[C@H]1OC(=O)N2c3ccc(OC)cc3CC[C@H]12.
What is the InChIKey of (3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The InChIKey is GWSMRZNKBOTUFD-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-13-12-6-4-9-8-10(17-2)5-7-11(9)15(12)14(16)18-13/h3,5,7-8,12-13H,1,4,6H2,2H3/t12-,13-/m1/s1.
What are the key properties of (3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
(3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one has a molecular weight of 245.28 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-3-ethenyl-7-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is sourced from PubChem (CID 14423901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).