Cefroxadine

C₁₆H₁₉N₃O₅S — CID 5284529

About Cefroxadine

Cefroxadine (PubChem CID 5284529) has the molecular formula C₁₆H₁₉N₃O₅S and a molecular weight of 365.41 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: Cefroxadine
• PubChem CID: 5284529
• Molecular Formula: C₁₆H₁₉N₃O₅S
• Molecular Weight: 365.41 g/mol
• Exact Mass: 365.10
• IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
• InChI: InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
• InChIKey: RDMOROXKXONCAL-UEKVPHQBSA-N
• XLogP: -0.07
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.41
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Cefroxadine?

The IUPAC name of Cefroxadine (CID 5284529) is (6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for Cefroxadine?

The canonical SMILES for Cefroxadine is COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1.

What is the InChIKey of Cefroxadine?

The InChIKey is RDMOROXKXONCAL-UEKVPHQBSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1.

What are the key properties of Cefroxadine?

Cefroxadine has a molecular weight of 365.41 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Cefroxadine is sourced from PubChem (CID 5284529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5284529 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 557 — approved-drug record (CC BY-SA 4.0)

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