2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid)

C54H62ClFN8O12 — CID 167606100

About 2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid)

2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid) (PubChem CID 167606100) has the molecular formula C54H62ClFN8O12 and a molecular weight of 1069.58 g/mol. Its IUPAC name is 2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid).

Molecular Properties

• Compound Name: 2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid)
• PubChem CID: 167606100
• Molecular Formula: C54H62ClFN8O12
• Molecular Weight: 1069.58 g/mol
• Exact Mass: 1068.42
• IUPAC Name: 2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid)
• SMILES: O=C(O)C1CCC2CN1C(=O)N2OCc1ccccc1.O=C(O)C1CCC2CN1C(=O)N2OCc1ccccc1.O=C1N2CC(CCC2Cl)N1OCc1ccccc1.O=C1N2CC(CCC2F)N1OCc1ccccc1
• InChI: InChI=1S/2C14H16N2O4.C13H15ClN2O2.C13H15FN2O2/c2*17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;2*14-12-7-6-11-8-15(12)13(17)16(11)18-9-10-4-2-1-3-5-10/h2*1-5,11-12H,6-9H2,(H,17,18);2*1-5,11-12H,6-9H2
• InChIKey: KKBMCCAZACTZES-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 205.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.58
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid)?

The IUPAC name of 2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid) (CID 167606100) is 2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid).

What is the SMILES notation for 2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid)?

The canonical SMILES for 2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid) is O=C(O)C1CCC2CN1C(=O)N2OCc1ccccc1.O=C(O)C1CCC2CN1C(=O)N2OCc1ccccc1.O=C1N2CC(CCC2Cl)N1OCc1ccccc1.O=C1N2CC(CCC2F)N1OCc1ccccc1.

What is the InChIKey of 2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid)?

The InChIKey is KKBMCCAZACTZES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16N2O4.C13H15ClN2O2.C13H15FN2O2/c2*17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;2*14-12-7-6-11-8-15(12)13(17)16(11)18-9-10-4-2-1-3-5-10/h2*1-5,11-12H,6-9H2,(H,17,18);2*1-5,11-12H,6-9H2.

What are the key properties of 2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid)?

2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid) has a molecular weight of 1069.58 g/mol, XLogP of 7.84, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid) is sourced from PubChem (CID 167606100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).