(1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one

C23H20Cl3NO2 — CID 638849

About (1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one

(1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one (PubChem CID 638849) has the molecular formula C23H20Cl3NO2 and a molecular weight of 448.78 g/mol. Its IUPAC name is (1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one.

Molecular Properties

• Compound Name: (1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one
• PubChem CID: 638849
• Molecular Formula: C23H20Cl3NO2
• Molecular Weight: 448.78 g/mol
• Exact Mass: 447.06
• IUPAC Name: (1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one
• SMILES: O=C1N2[C@@H]3[C@H]4C[C@@H]([C@@H]3CO[C@]2(c2ccc(Cl)cc2)C1(Cl)Cl)[C@H](c1ccccc1)C4
• InChI: InChI=1S/C23H20Cl3NO2/c24-16-8-6-15(7-9-16)23-22(25,26)21(28)27(23)20-14-10-17(13-4-2-1-3-5-13)18(11-14)19(20)12-29-23/h1-9,14,17-20H,10-12H2/t14-,17+,18-,19+,20-,23-/m1/s1
• InChIKey: LTFAGVAMPHMPPG-IRSSTRAHSA-N
• XLogP: 5.35
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.78
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one?

The IUPAC name of (1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one (CID 638849) is (1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one.

What is the SMILES notation for (1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one?

The canonical SMILES for (1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one is O=C1N2[C@@H]3[C@H]4C[C@@H]([C@@H]3CO[C@]2(c2ccc(Cl)cc2)C1(Cl)Cl)[C@H](c1ccccc1)C4.

What is the InChIKey of (1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one?

The InChIKey is LTFAGVAMPHMPPG-IRSSTRAHSA-N. The full InChI is InChI=1S/C23H20Cl3NO2/c24-16-8-6-15(7-9-16)23-22(25,26)21(28)27(23)20-14-10-17(13-4-2-1-3-5-13)18(11-14)19(20)12-29-23/h1-9,14,17-20H,10-12H2/t14-,17+,18-,19+,20-,23-/m1/s1.

What are the key properties of (1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one?

(1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one has a molecular weight of 448.78 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one is sourced from PubChem (CID 638849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).