6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H16N4O4 — CID 68553143

IUPAC6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOc1nc2nc(C=C3C(=O)N4C(C(=O)O)=CCC34)cn2c2c1CCC2
InChIInChI=1S/C18H16N4O4/c1-26-15-10-3-2-4-12(10)21-8-9(19-18(21)20-15)7-11-13-5-6-14(17(24)25)22(13)16(11)23/h6-8,13H,2-5H2,1H3,(H,24,25)
InChIKeyGZPZLZKOYDCYOP-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.19
Rot. Bonds3

About 6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 68553143) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID68553143
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOc1nc2nc(C=C3C(=O)N4C(C(=O)O)=CCC34)cn2c2c1CCC2
InChIInChI=1S/C18H16N4O4/c1-26-15-10-3-2-4-12(10)21-8-9(19-18(21)20-15)7-11-13-5-6-14(17(24)25)22(13)16(11)23/h6-8,13H,2-5H2,1H3,(H,24,25)
InChIKeyGZPZLZKOYDCYOP-UHFFFAOYSA-N
XLogP1.19
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 68553143) is 6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COc1nc2nc(C=C3C(=O)N4C(C(=O)O)=CCC34)cn2c2c1CCC2.
What is the InChIKey of 6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GZPZLZKOYDCYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-26-15-10-3-2-4-12(10)21-8-9(19-18(21)20-15)7-11-13-5-6-14(17(24)25)22(13)16(11)23/h6-8,13H,2-5H2,1H3,(H,24,25).
What are the key properties of 6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-methoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 68553143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).