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

C29H21N3O7 — CID 124894872

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

[4-[(10R,11R,15R,16S)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate (PubChem CID 124894872) has the molecular formula C29H21N3O7 and a molecular weight of 523.50 g/mol. Its IUPAC name is [4-[(10R,11R,15R,16S)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(10R,11R,15R,16S)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
• PubChem CID: 124894872
• Molecular Formula: C29H21N3O7
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.14
• IUPAC Name: [4-[(10R,11R,15R,16S)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N32)cc1
• InChI: InChI=1S/C29H21N3O7/c1-16(33)39-21-13-6-18(7-14-21)27(34)26-25-24(23-15-8-17-4-2-3-5-22(17)31(23)26)28(35)30(29(25)36)19-9-11-20(12-10-19)32(37)38/h2-15,23-26H,1H3/t23-,24+,25-,26+/m1/s1
• InChIKey: VHVQTJYZTZFYLP-ZJSPYRCASA-N
• XLogP: 3.79
• TPSA: 127.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	3.79
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-[(10R,11R,15R,16S)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate?

The IUPAC name of [4-[(10R,11R,15R,16S)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate (CID 124894872) is [4-[(10R,11R,15R,16S)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate.

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

The canonical SMILES for [4-[(10R,11R,15R,16S)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N32)cc1.

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

The InChIKey is VHVQTJYZTZFYLP-ZJSPYRCASA-N. The full InChI is InChI=1S/C29H21N3O7/c1-16(33)39-21-13-6-18(7-14-21)27(34)26-25-24(23-15-8-17-4-2-3-5-22(17)31(23)26)28(35)30(29(25)36)19-9-11-20(12-10-19)32(37)38/h2-15,23-26H,1H3/t23-,24+,25-,26+/m1/s1.

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

[4-[(10R,11R,15R,16S)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate has a molecular weight of 523.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(10R,11R,15R,16S)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate is sourced from PubChem (CID 124894872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).