[4-[13-(2-methyl-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

C30H23N3O7 — CID 3785765

About [4-[13-(2-methyl-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-[13-(2-methyl-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 3785765) has the molecular formula C30H23N3O7 and a molecular weight of 537.53 g/mol. Its IUPAC name is [4-[13-(2-methyl-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-[13-(2-methyl-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: 3785765
• Molecular Formula: C30H23N3O7
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.15
• IUPAC Name: [4-[13-(2-methyl-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)C2C3C(=O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)C3C3C=Cc4ccccc4N32)cc1
• InChI: InChI=1S/C30H23N3O7/c1-16-15-20(33(38)39)10-14-22(16)32-29(36)25-24-13-9-18-5-3-4-6-23(18)31(24)27(26(25)30(32)37)28(35)19-7-11-21(12-8-19)40-17(2)34/h3-15,24-27H,1-2H3
• InChIKey: CFIFQVFEOMZXOE-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 127.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	4.10
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-[13-(2-methyl-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-[13-(2-methyl-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 3785765) is [4-[13-(2-methyl-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-[13-(2-methyl-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-[13-(2-methyl-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)C2C3C(=O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)C3C3C=Cc4ccccc4N32)cc1.

What is the InChIKey of [4-[13-(2-methyl-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 CFIFQVFEOMZXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O7/c1-16-15-20(33(38)39)10-14-22(16)32-29(36)25-24-13-9-18-5-3-4-6-23(18)31(24)27(26(25)30(32)37)28(35)19-7-11-21(12-8-19)40-17(2)34/h3-15,24-27H,1-2H3.

What are the key properties of [4-[13-(2-methyl-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-[13-(2-methyl-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 537.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[13-(2-methyl-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 3785765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).