[(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate

C18H21NO3 — CID 102059069

IUPAC[(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate
SMILESCC(=O)O[C@]12c3ccccc3N(C)C(=O)[C@H]1[C@H]1CCCC[C@H]12
InChIInChI=1S/C18H21NO3/c1-11(20)22-18-13-8-4-3-7-12(13)16(18)17(21)19(2)15-10-6-5-9-14(15)18/h5-6,9-10,12-13,16H,3-4,7-8H2,1-2H3/t12-,13+,16+,18+/m0/s1
InChIKeyAPFJIXABTMIHFR-TVFIUFHYSA-N
MW299.37 g/mol
LogP2.86
Rot. Bonds1

About [(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate

[(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate (PubChem CID 102059069) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate.

Molecular Properties

Compound Name[(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate
PubChem CID102059069
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate
SMILESCC(=O)O[C@]12c3ccccc3N(C)C(=O)[C@H]1[C@H]1CCCC[C@H]12
InChIInChI=1S/C18H21NO3/c1-11(20)22-18-13-8-4-3-7-12(13)16(18)17(21)19(2)15-10-6-5-9-14(15)18/h5-6,9-10,12-13,16H,3-4,7-8H2,1-2H3/t12-,13+,16+,18+/m0/s1
InChIKeyAPFJIXABTMIHFR-TVFIUFHYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate?
The IUPAC name of [(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate (CID 102059069) is [(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate.
What is the SMILES notation for [(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate?
The canonical SMILES for [(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate is CC(=O)O[C@]12c3ccccc3N(C)C(=O)[C@H]1[C@H]1CCCC[C@H]12.
What is the InChIKey of [(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate?
The InChIKey is APFJIXABTMIHFR-TVFIUFHYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-11(20)22-18-13-8-4-3-7-12(13)16(18)17(21)19(2)15-10-6-5-9-14(15)18/h5-6,9-10,12-13,16H,3-4,7-8H2,1-2H3/t12-,13+,16+,18+/m0/s1.
What are the key properties of [(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate?
[(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate has a molecular weight of 299.37 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate is sourced from PubChem (CID 102059069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).