[(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate

C15H13NO5 — CID 134907327

IUPAC[(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate
SMILESCC(=O)O[C@@]12O[C@@H](c3ccccc31)[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C15H13NO5/c1-7(17)20-15-9-6-4-3-5-8(9)12(21-15)10-11(15)14(19)16(2)13(10)18/h3-6,10-12H,1-2H3/t10-,11-,12-,15+/m0/s1
InChIKeyJPUYAHDIIZDQJM-JUFZMCDQSA-N
MW287.27 g/mol
LogP0.72
Rot. Bonds1

About [(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate

[(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate (PubChem CID 134907327) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is [(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate.

Molecular Properties

Compound Name[(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate
PubChem CID134907327
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name[(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate
SMILESCC(=O)O[C@@]12O[C@@H](c3ccccc31)[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C15H13NO5/c1-7(17)20-15-9-6-4-3-5-8(9)12(21-15)10-11(15)14(19)16(2)13(10)18/h3-6,10-12H,1-2H3/t10-,11-,12-,15+/m0/s1
InChIKeyJPUYAHDIIZDQJM-JUFZMCDQSA-N
XLogP0.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate with MolForge

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Related Compounds

(1R,16S,17R,21S)-19-methyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.05,10.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20-dione
CID 15535088
(1R,8S,9R,13S)-1,11-dimethyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 13802388
(1R,8S,9R,13S)-11-methyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 13802392
(1S,8R,9S,13R)-1,8-bis[tert-butyl(dimethyl)silyl]-11-methyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 44219930
1-Dimethoxyphosphoryl-11-methyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 102153886
(1S,8R,9S,13R)-1-methoxy-11-methyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 134907214
(1S,8S,9R,13R)-1-methoxy-11-methyl-8-trimethylsilyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 135051392
(1S,8S,9R,13S)-11-methyl-1-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138972011
(1S,8S,9R,13S)-11-methyl-1-(2-methylphenyl)-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138972574
(1R,8S)-11-methyl-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 138973650
11-Methyl-1-(trifluoromethyl)-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 102098423
(1S,8R,9S,13R)-11-methyl-1-pent-4-enyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 360077

Frequently Asked Questions

What is the IUPAC name of [(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate?
The IUPAC name of [(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate (CID 134907327) is [(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate.
What is the SMILES notation for [(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate?
The canonical SMILES for [(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate is CC(=O)O[C@@]12O[C@@H](c3ccccc31)[C@H]1C(=O)N(C)C(=O)[C@H]12.
What is the InChIKey of [(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate?
The InChIKey is JPUYAHDIIZDQJM-JUFZMCDQSA-N. The full InChI is InChI=1S/C15H13NO5/c1-7(17)20-15-9-6-4-3-5-8(9)12(21-15)10-11(15)14(19)16(2)13(10)18/h3-6,10-12H,1-2H3/t10-,11-,12-,15+/m0/s1.
What are the key properties of [(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate?
[(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate has a molecular weight of 287.27 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R,9S,13R)-11-methyl-10,12-dioxo-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-1-yl] acetate is sourced from PubChem (CID 134907327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).