(4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

C34H22Cl2N2O5 — CID 98493584

About (4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

(4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (PubChem CID 98493584) has the molecular formula C34H22Cl2N2O5 and a molecular weight of 609.47 g/mol. Its IUPAC name is (4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate.

Molecular Properties

• Compound Name: (4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• PubChem CID: 98493584
• Molecular Formula: C34H22Cl2N2O5
• Molecular Weight: 609.47 g/mol
• Exact Mass: 608.09
• IUPAC Name: (4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• SMILES: O=C(c1ccccc1)c1ccc(OC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1
• InChI: InChI=1S/C34H22Cl2N2O5/c35-22-13-17-26(24(36)18-22)38-32(40)28-27-16-12-19-6-4-5-9-25(19)37(27)30(29(28)33(38)41)34(42)43-23-14-10-21(11-15-23)31(39)20-7-2-1-3-8-20/h1-18,27-30H/t27-,28-,29-,30+/m1/s1
• InChIKey: CXXXXKXZQZGMHZ-CSBHBGLHSA-N
• XLogP: 6.22
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.47
LogP ≤ 5	6.22
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 (4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

The IUPAC name of (4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (CID 98493584) is (4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate.

What is the SMILES notation for (4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

The canonical SMILES for (4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is O=C(c1ccccc1)c1ccc(OC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1.

What is the InChIKey of (4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

The InChIKey is CXXXXKXZQZGMHZ-CSBHBGLHSA-N. The full InChI is InChI=1S/C34H22Cl2N2O5/c35-22-13-17-26(24(36)18-22)38-32(40)28-27-16-12-19-6-4-5-9-25(19)37(27)30(29(28)33(38)41)34(42)43-23-14-10-21(11-15-23)31(39)20-7-2-1-3-8-20/h1-18,27-30H/t27-,28-,29-,30+/m1/s1.

What are the key properties of (4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

(4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate has a molecular weight of 609.47 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is sourced from PubChem (CID 98493584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).