(4-benzoylphenyl) (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

C35H24N2O7 — CID 124786262

About (4-benzoylphenyl) (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-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,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (PubChem CID 124786262) has the molecular formula C35H24N2O7 and a molecular weight of 584.58 g/mol. Its IUPAC name is (4-benzoylphenyl) (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-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,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• PubChem CID: 124786262
• Molecular Formula: C35H24N2O7
• Molecular Weight: 584.58 g/mol
• Exact Mass: 584.16
• IUPAC Name: (4-benzoylphenyl) (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-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)OCO5)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N32)cc1
• InChI: InChI=1S/C35H24N2O7/c38-32(21-7-2-1-3-8-21)22-10-14-24(15-11-22)44-35(41)31-30-29(26-16-12-20-6-4-5-9-25(20)37(26)31)33(39)36(34(30)40)23-13-17-27-28(18-23)43-19-42-27/h1-18,26,29-31H,19H2/t26-,29+,30-,31+/m1/s1
• InChIKey: QTOWHENKLSQGHZ-ZSEZPNIJSA-N
• XLogP: 4.64
• TPSA: 102.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.58
LogP ≤ 5	4.64
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,11R,15R,16S)-13-(1,3-benzodioxol-5-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,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (CID 124786262) is (4-benzoylphenyl) (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-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,11R,15R,16S)-13-(1,3-benzodioxol-5-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,11R,15R,16S)-13-(1,3-benzodioxol-5-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)OCO5)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N32)cc1.

What is the InChIKey of (4-benzoylphenyl) (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-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 QTOWHENKLSQGHZ-ZSEZPNIJSA-N. The full InChI is InChI=1S/C35H24N2O7/c38-32(21-7-2-1-3-8-21)22-10-14-24(15-11-22)44-35(41)31-30-29(26-16-12-20-6-4-5-9-25(20)37(26)31)33(39)36(34(30)40)23-13-17-27-28(18-23)43-19-42-27/h1-18,26,29-31H,19H2/t26-,29+,30-,31+/m1/s1.

What are the key properties of (4-benzoylphenyl) (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-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,11R,15R,16S)-13-(1,3-benzodioxol-5-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 584.58 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzoylphenyl) (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-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 124786262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).