(15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate

C18H25NO3 — CID 162883635

IUPAC(15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate
SMILESCC(=O)OC1CC2C(=O)C(C)CC34C2=CCCN3CCCC14
InChIInChI=1S/C18H25NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h5,11,13,15-16H,3-4,6-10H2,1-2H3
InChIKeyQGKKHEMGNWFUNZ-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.33
Rot. Bonds1

About (15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate

(15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate (PubChem CID 162883635) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate.

Molecular Properties

Compound Name(15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate
PubChem CID162883635
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate
SMILESCC(=O)OC1CC2C(=O)C(C)CC34C2=CCCN3CCCC14
InChIInChI=1S/C18H25NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h5,11,13,15-16H,3-4,6-10H2,1-2H3
InChIKeyQGKKHEMGNWFUNZ-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate?
The IUPAC name of (15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate (CID 162883635) is (15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate.
What is the SMILES notation for (15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate?
The canonical SMILES for (15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate is CC(=O)OC1CC2C(=O)C(C)CC34C2=CCCN3CCCC14.
What is the InChIKey of (15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate?
The InChIKey is QGKKHEMGNWFUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h5,11,13,15-16H,3-4,6-10H2,1-2H3.
What are the key properties of (15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate?
(15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate has a molecular weight of 303.40 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl) acetate is sourced from PubChem (CID 162883635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).