(2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate

C23H23FIN2O4S- — CID 149405704

About (2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate

(2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate (PubChem CID 149405704) has the molecular formula C23H23FIN2O4S- and a molecular weight of 569.42 g/mol. Its IUPAC name is (2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate.

Molecular Properties

• Compound Name: (2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate
• PubChem CID: 149405704
• Molecular Formula: C23H23FIN2O4S-
• Molecular Weight: 569.42 g/mol
• Exact Mass: 569.04
• IUPAC Name: (2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate
• SMILES: CC1(C)SC2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C1[I-]C(=O)OCc1ccccc1F
• InChI: InChI=1S/C23H23FIN2O4S/c1-23(2)21(25-22(30)31-13-15-10-6-7-11-16(15)24)27-19(29)18(20(27)32-23)26-17(28)12-14-8-4-3-5-9-14/h3-11,18,20-21H,12-13H2,1-2H3,(H,26,28)/q-1/t18-,20?,21?/m1/s1
• InChIKey: VSXLYBZGKANQMQ-KMFTYDHNSA-N
• XLogP: 0.30
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.42
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate?

The IUPAC name of (2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate (CID 149405704) is (2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate.

What is the SMILES notation for (2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate?

The canonical SMILES for (2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate is CC1(C)SC2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C1[I-]C(=O)OCc1ccccc1F.

What is the InChIKey of (2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate?

The InChIKey is VSXLYBZGKANQMQ-KMFTYDHNSA-N. The full InChI is InChI=1S/C23H23FIN2O4S/c1-23(2)21(25-22(30)31-13-15-10-6-7-11-16(15)24)27-19(29)18(20(27)32-23)26-17(28)12-14-8-4-3-5-9-14/h3-11,18,20-21H,12-13H2,1-2H3,(H,26,28)/q-1/t18-,20?,21?/m1/s1.

What are the key properties of (2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate?

(2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate has a molecular weight of 569.42 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate is sourced from PubChem (CID 149405704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).