benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C28H25IN2O3 — CID 159178536

About benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 159178536) has the molecular formula C28H25IN2O3 and a molecular weight of 564.42 g/mol. Its IUPAC name is benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 159178536
• Molecular Formula: C28H25IN2O3
• Molecular Weight: 564.42 g/mol
• Exact Mass: 564.09
• IUPAC Name: benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)CC2/C(=C(/I)c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H25IN2O3/c1-28(2)17-21-22(23(29)20-15-9-10-16-30-20)26(32)31(21)25(28)27(33)34-24(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,21,24-25H,17H2,1-2H3/b23-22-/t21?,25-/m0/s1
• InChIKey: UWHBVLOLRJTMGH-IZFPNCAASA-N
• XLogP: 5.57
• TPSA: 59.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.42
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 159178536) is benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)CC2/C(=C(/I)c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is UWHBVLOLRJTMGH-IZFPNCAASA-N. The full InChI is InChI=1S/C28H25IN2O3/c1-28(2)17-21-22(23(29)20-15-9-10-16-30-20)26(32)31(21)25(28)27(33)34-24(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,21,24-25H,17H2,1-2H3/b23-22-/t21?,25-/m0/s1.

What are the key properties of benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 564.42 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 159178536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).