methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate

C21H25NO3 — CID 46703393

IUPACmethyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@H]2C(C)=CCC[C@]23OC[C@@H](c2ccccc2)N13
InChIInChI=1S/C21H25NO3/c1-15-7-6-12-21-18(15)11-10-17(13-20(23)24-2)22(21)19(14-25-21)16-8-4-3-5-9-16/h3-5,7-9,13,18-19H,6,10-12,14H2,1-2H3/b17-13+/t18-,19-,21-/m0/s1
InChIKeyFSRJNYDJGOIYNL-DVKROXECSA-N
MW339.44 g/mol
LogP3.96
Rot. Bonds2

About methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate

methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate (PubChem CID 46703393) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate
PubChem CID46703393
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@H]2C(C)=CCC[C@]23OC[C@@H](c2ccccc2)N13
InChIInChI=1S/C21H25NO3/c1-15-7-6-12-21-18(15)11-10-17(13-20(23)24-2)22(21)19(14-25-21)16-8-4-3-5-9-16/h3-5,7-9,13,18-19H,6,10-12,14H2,1-2H3/b17-13+/t18-,19-,21-/m0/s1
InChIKeyFSRJNYDJGOIYNL-DVKROXECSA-N
XLogP3.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate (CID 46703393) is methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate is COC(=O)/C=C1\CC[C@H]2C(C)=CCC[C@]23OC[C@@H](c2ccccc2)N13.
What is the InChIKey of methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate?
The InChIKey is FSRJNYDJGOIYNL-DVKROXECSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-7-6-12-21-18(15)11-10-17(13-20(23)24-2)22(21)19(14-25-21)16-8-4-3-5-9-16/h3-5,7-9,13,18-19H,6,10-12,14H2,1-2H3/b17-13+/t18-,19-,21-/m0/s1.
What are the key properties of methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate?
methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate has a molecular weight of 339.44 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate is sourced from PubChem (CID 46703393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).