[(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate

C17H14N2O2 — CID 89151275

IUPAC[(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate
SMILESCC(=O)O/N=C1\CCn2c3ccccc3c3cccc1c32
InChIInChI=1S/C17H14N2O2/c1-11(20)21-18-15-9-10-19-16-8-3-2-5-12(16)13-6-4-7-14(15)17(13)19/h2-8H,9-10H2,1H3/b18-15+
InChIKeyYIKDBQQHDJOJRS-OBGWFSINSA-N
MW278.31 g/mol
LogP3.47
Rot. Bonds1

About [(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate

[(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate (PubChem CID 89151275) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is [(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate
PubChem CID89151275
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name[(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate
SMILESCC(=O)O/N=C1\CCn2c3ccccc3c3cccc1c32
InChIInChI=1S/C17H14N2O2/c1-11(20)21-18-15-9-10-19-16-8-3-2-5-12(16)13-6-4-7-14(15)17(13)19/h2-8H,9-10H2,1H3/b18-15+
InChIKeyYIKDBQQHDJOJRS-OBGWFSINSA-N
XLogP3.47
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate?
The IUPAC name of [(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate (CID 89151275) is [(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate.
What is the SMILES notation for [(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate?
The canonical SMILES for [(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate is CC(=O)O/N=C1\CCn2c3ccccc3c3cccc1c32.
What is the InChIKey of [(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate?
The InChIKey is YIKDBQQHDJOJRS-OBGWFSINSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-11(20)21-18-15-9-10-19-16-8-3-2-5-12(16)13-6-4-7-14(15)17(13)19/h2-8H,9-10H2,1H3/b18-15+.
What are the key properties of [(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate?
[(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate has a molecular weight of 278.31 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate is sourced from PubChem (CID 89151275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).