sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate

C19H14NNaO3 — CID 23707410

IUPACsodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate
SMILESO=C([O-])c1cn2c3c(c(-c4ccccc4)ccc3c1=O)CCC2.[Na+]
InChIInChI=1S/C19H15NO3.Na/c21-18-15-9-8-13(12-5-2-1-3-6-12)14-7-4-10-20(17(14)15)11-16(18)19(22)23;/h1-3,5-6,8-9,11H,4,7,10H2,(H,22,23);/q;+1/p-1
InChIKeyBDEJPCFCKAMJIW-UHFFFAOYSA-M
MW327.31 g/mol
LogP-1.02
Rot. Bonds2

About sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate

sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate (PubChem CID 23707410) has the molecular formula C19H14NNaO3 and a molecular weight of 327.31 g/mol. Its IUPAC name is sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate.

Molecular Properties

Compound Namesodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate
PubChem CID23707410
Molecular FormulaC19H14NNaO3
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Namesodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate
SMILESO=C([O-])c1cn2c3c(c(-c4ccccc4)ccc3c1=O)CCC2.[Na+]
InChIInChI=1S/C19H15NO3.Na/c21-18-15-9-8-13(12-5-2-1-3-6-12)14-7-4-10-20(17(14)15)11-16(18)19(22)23;/h1-3,5-6,8-9,11H,4,7,10H2,(H,22,23);/q;+1/p-1
InChIKeyBDEJPCFCKAMJIW-UHFFFAOYSA-M
XLogP-1.02
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate?
The IUPAC name of sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate (CID 23707410) is sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate.
What is the SMILES notation for sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate?
The canonical SMILES for sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate is O=C([O-])c1cn2c3c(c(-c4ccccc4)ccc3c1=O)CCC2.[Na+].
What is the InChIKey of sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate?
The InChIKey is BDEJPCFCKAMJIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15NO3.Na/c21-18-15-9-8-13(12-5-2-1-3-6-12)14-7-4-10-20(17(14)15)11-16(18)19(22)23;/h1-3,5-6,8-9,11H,4,7,10H2,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate?
sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate has a molecular weight of 327.31 g/mol, XLogP of -1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate is sourced from PubChem (CID 23707410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).