6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione

C18H21NO3 — CID 165341153

IUPAC6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione
SMILESCOc1cccc2c1CCC1C3(C)C(=O)CCC21CNC3=O
InChIInChI=1S/C18H21NO3/c1-17-14-7-6-11-12(4-3-5-13(11)22-2)18(14,9-8-15(17)20)10-19-16(17)21/h3-5,14H,6-10H2,1-2H3,(H,19,21)
InChIKeyYUQIQXVMFIKCMT-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.99
Rot. Bonds1

About 6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione

6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione (PubChem CID 165341153) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione.

Molecular Properties

Compound Name6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione
PubChem CID165341153
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione
SMILESCOc1cccc2c1CCC1C3(C)C(=O)CCC21CNC3=O
InChIInChI=1S/C18H21NO3/c1-17-14-7-6-11-12(4-3-5-13(11)22-2)18(14,9-8-15(17)20)10-19-16(17)21/h3-5,14H,6-10H2,1-2H3,(H,19,21)
InChIKeyYUQIQXVMFIKCMT-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione?
The IUPAC name of 6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione (CID 165341153) is 6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione.
What is the SMILES notation for 6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione?
The canonical SMILES for 6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione is COc1cccc2c1CCC1C3(C)C(=O)CCC21CNC3=O.
What is the InChIKey of 6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione?
The InChIKey is YUQIQXVMFIKCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-17-14-7-6-11-12(4-3-5-13(11)22-2)18(14,9-8-15(17)20)10-19-16(17)21/h3-5,14H,6-10H2,1-2H3,(H,19,21).
What are the key properties of 6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione?
6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione has a molecular weight of 299.37 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione is sourced from PubChem (CID 165341153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).