[4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate

C29H21N3O7 — CID 3608877

About [4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate

[4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate (PubChem CID 3608877) has the molecular formula C29H21N3O7 and a molecular weight of 523.50 g/mol. Its IUPAC name is [4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate
• PubChem CID: 3608877
• Molecular Formula: C29H21N3O7
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.14
• IUPAC Name: [4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2c4ccccc4C=CN2C3C(=O)c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C29H21N3O7/c1-16(33)39-21-11-9-19(10-12-21)31-28(35)23-24(29(31)36)26(27(34)18-6-4-7-20(15-18)32(37)38)30-14-13-17-5-2-3-8-22(17)25(23)30/h2-15,23-26H,1H3
• InChIKey: VZSIHNPOKJBQQL-UHFFFAOYSA-N
• XLogP: 3.92
• 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	3.92
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-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate?

The IUPAC name of [4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate (CID 3608877) is [4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate.

What is the SMILES notation for [4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate?

The canonical SMILES for [4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2c4ccccc4C=CN2C3C(=O)c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of [4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate?

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

What are the key properties of [4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate?

[4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate has a molecular weight of 523.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate is sourced from PubChem (CID 3608877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).