[(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate

C29H21ClN2O5 — CID 124894798

About [(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate

[(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate (PubChem CID 124894798) has the molecular formula C29H21ClN2O5 and a molecular weight of 512.95 g/mol. Its IUPAC name is [(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate.

Molecular Properties

• Compound Name: [(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate
• PubChem CID: 124894798
• Molecular Formula: C29H21ClN2O5
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.11
• IUPAC Name: [(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate
• SMILES: CC(=O)Oc1cccc2c1N1[C@H](C=C2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]1C(=O)c1ccccc1
• InChI: InChI=1S/C29H21ClN2O5/c1-16(33)37-22-9-5-8-17-10-15-21-23-24(29(36)31(28(23)35)20-13-11-19(30)12-14-20)26(32(21)25(17)22)27(34)18-6-3-2-4-7-18/h2-15,21,23-24,26H,1H3/t21-,23+,24+,26-/m1/s1
• InChIKey: TXWBUKOFJYRADF-BPEMXEAKSA-N
• XLogP: 4.54
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate?

The IUPAC name of [(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate (CID 124894798) is [(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate.

What is the SMILES notation for [(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate?

The canonical SMILES for [(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate is CC(=O)Oc1cccc2c1N1[C@H](C=C2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]1C(=O)c1ccccc1.

What is the InChIKey of [(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate?

The InChIKey is TXWBUKOFJYRADF-BPEMXEAKSA-N. The full InChI is InChI=1S/C29H21ClN2O5/c1-16(33)37-22-9-5-8-17-10-15-21-23-24(29(36)31(28(23)35)20-13-11-19(30)12-14-20)26(32(21)25(17)22)27(34)18-6-3-2-4-7-18/h2-15,21,23-24,26H,1H3/t21-,23+,24+,26-/m1/s1.

What are the key properties of [(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate?

[(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate has a molecular weight of 512.95 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,11R,15S,16R)-16-benzoyl-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-3-yl] acetate is sourced from PubChem (CID 124894798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).