[4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate

C37H27Cl2NO7 — CID 124714507

About [4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate

[4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 124714507) has the molecular formula C37H27Cl2NO7 and a molecular weight of 668.53 g/mol. Its IUPAC name is [4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 124714507
• Molecular Formula: C37H27Cl2NO7
• Molecular Weight: 668.53 g/mol
• Exact Mass: 667.12
• IUPAC Name: [4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate
• SMILES: O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)cc1)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C37H27Cl2NO7/c38-24-10-15-27(30(39)18-24)37(45)47-26-13-8-21(9-14-26)31(41)19-46-36(44)22-6-11-25(12-7-22)40-34(42)32-23-16-28(20-4-2-1-3-5-20)29(17-23)33(32)35(40)43/h1-15,18,23,28-29,32-33H,16-17,19H2/t23-,28+,29+,32+,33-/m0/s1
• InChIKey: LCIYNLSCYFRWIP-MFOMSKBDSA-N
• XLogP: 7.18
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.53
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate (CID 124714507) is [4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate.

What is the SMILES notation for [4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate?

The canonical SMILES for [4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate is O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)cc1)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of [4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate?

The InChIKey is LCIYNLSCYFRWIP-MFOMSKBDSA-N. The full InChI is InChI=1S/C37H27Cl2NO7/c38-24-10-15-27(30(39)18-24)37(45)47-26-13-8-21(9-14-26)31(41)19-46-36(44)22-6-11-25(12-7-22)40-34(42)32-23-16-28(20-4-2-1-3-5-20)29(17-23)33(32)35(40)43/h1-15,18,23,28-29,32-33H,16-17,19H2/t23-,28+,29+,32+,33-/m0/s1.

What are the key properties of [4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate?

[4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 668.53 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 124714507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).