[(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate

C19H16N2O3 — CID 89151378

IUPAC[(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\CCn2c3cccc(C)c3c(=O)c3cccc1c32
InChIInChI=1S/C19H16N2O3/c1-11-5-3-8-16-17(11)19(23)14-7-4-6-13-15(20-24-12(2)22)9-10-21(16)18(13)14/h3-8H,9-10H2,1-2H3/b20-15+
InChIKeyGVWJIHYTOWLYBS-HMMYKYKNSA-N
MW320.35 g/mol
LogP3.13
Rot. Bonds1

About [(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate

[(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate (PubChem CID 89151378) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is [(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate.

Molecular Properties

Compound Name[(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate
PubChem CID89151378
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name[(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\CCn2c3cccc(C)c3c(=O)c3cccc1c32
InChIInChI=1S/C19H16N2O3/c1-11-5-3-8-16-17(11)19(23)14-7-4-6-13-15(20-24-12(2)22)9-10-21(16)18(13)14/h3-8H,9-10H2,1-2H3/b20-15+
InChIKeyGVWJIHYTOWLYBS-HMMYKYKNSA-N
XLogP3.13
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate?
The IUPAC name of [(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate (CID 89151378) is [(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate.
What is the SMILES notation for [(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate?
The canonical SMILES for [(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate is CC(=O)O/N=C1\CCn2c3cccc(C)c3c(=O)c3cccc1c32.
What is the InChIKey of [(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate?
The InChIKey is GVWJIHYTOWLYBS-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-11-5-3-8-16-17(11)19(23)14-7-4-6-13-15(20-24-12(2)22)9-10-21(16)18(13)14/h3-8H,9-10H2,1-2H3/b20-15+.
What are the key properties of [(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate?
[(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate has a molecular weight of 320.35 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-methyl-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-14-ylidene)amino] acetate is sourced from PubChem (CID 89151378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).