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

C34H23N3O7 — CID 100863845

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

(4-benzoylphenyl) (10S,11S,15R,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (PubChem CID 100863845) has the molecular formula C34H23N3O7 and a molecular weight of 585.57 g/mol. Its IUPAC name is (4-benzoylphenyl) (10S,11S,15R,16S)-13-(3-nitrophenyl)-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) (10S,11S,15R,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• PubChem CID: 100863845
• Molecular Formula: C34H23N3O7
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.15
• IUPAC Name: (4-benzoylphenyl) (10S,11S,15R,16S)-13-(3-nitrophenyl)-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(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N23)cc1
• InChI: InChI=1S/C34H23N3O7/c38-31(21-8-2-1-3-9-21)22-13-16-25(17-14-22)44-34(41)30-29-28(27-18-15-20-7-4-5-12-26(20)36(27)30)32(39)35(33(29)40)23-10-6-11-24(19-23)37(42)43/h1-19,27-30H/t27-,28+,29+,30-/m0/s1
• InChIKey: PDTKWHWUXPKTSO-KJHMZRPRSA-N
• XLogP: 4.82
• TPSA: 127.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) (10S,11S,15R,16S)-13-(3-nitrophenyl)-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) (10S,11S,15R,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (CID 100863845) is (4-benzoylphenyl) (10S,11S,15R,16S)-13-(3-nitrophenyl)-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) (10S,11S,15R,16S)-13-(3-nitrophenyl)-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) (10S,11S,15R,16S)-13-(3-nitrophenyl)-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(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N23)cc1.

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

The InChIKey is PDTKWHWUXPKTSO-KJHMZRPRSA-N. The full InChI is InChI=1S/C34H23N3O7/c38-31(21-8-2-1-3-9-21)22-13-16-25(17-14-22)44-34(41)30-29-28(27-18-15-20-7-4-5-12-26(20)36(27)30)32(39)35(33(29)40)23-10-6-11-24(19-23)37(42)43/h1-19,27-30H/t27-,28+,29+,30-/m0/s1.

What are the key properties of (4-benzoylphenyl) (10S,11S,15R,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

(4-benzoylphenyl) (10S,11S,15R,16S)-13-(3-nitrophenyl)-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 585.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzoylphenyl) (10S,11S,15R,16S)-13-(3-nitrophenyl)-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 100863845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).