(4-benzoylphenyl) (10R,11S,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

C36H26N2O7 — CID 98456642

About (4-benzoylphenyl) (10R,11S,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (PubChem CID 98456642) has the molecular formula C36H26N2O7 and a molecular weight of 598.61 g/mol. Its IUPAC name is (4-benzoylphenyl) (10R,11S,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• PubChem CID: 98456642
• Molecular Formula: C36H26N2O7
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.17
• IUPAC Name: (4-benzoylphenyl) (10R,11S,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1
• InChI: InChI=1S/C36H26N2O7/c39-33(22-7-2-1-3-8-22)23-10-14-25(15-11-23)45-36(42)32-31-30(27-16-12-21-6-4-5-9-26(21)38(27)32)34(40)37(35(31)41)24-13-17-28-29(20-24)44-19-18-43-28/h1-17,20,27,30-32H,18-19H2/t27-,30-,31+,32-/m1/s1
• InChIKey: IABRKLNXXIXPKZ-ZHKQUFGTSA-N
• XLogP: 4.68
• TPSA: 102.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (CID 98456642) is (4-benzoylphenyl) (10R,11S,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1.

What is the InChIKey of (4-benzoylphenyl) (10R,11S,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

The InChIKey is IABRKLNXXIXPKZ-ZHKQUFGTSA-N. The full InChI is InChI=1S/C36H26N2O7/c39-33(22-7-2-1-3-8-22)23-10-14-25(15-11-23)45-36(42)32-31-30(27-16-12-21-6-4-5-9-26(21)38(27)32)34(40)37(35(31)41)24-13-17-28-29(20-24)44-19-18-43-28/h1-17,20,27,30-32H,18-19H2/t27-,30-,31+,32-/m1/s1.

What are the key properties of (4-benzoylphenyl) (10R,11S,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 598.61 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzoylphenyl) (10R,11S,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 98456642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).