[4-[11-(1,3-benzodioxol-5-ylcarbamoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate

C30H23N3O7 — CID 3922912

About [4-[11-(1,3-benzodioxol-5-ylcarbamoyl)-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-(1,3-benzodioxol-5-ylcarbamoyl)-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 3922912) has the molecular formula C30H23N3O7 and a molecular weight of 537.53 g/mol. Its IUPAC name is [4-[11-(1,3-benzodioxol-5-ylcarbamoyl)-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-(1,3-benzodioxol-5-ylcarbamoyl)-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: 3922912
• Molecular Formula: C30H23N3O7
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.15
• IUPAC Name: [4-[11-(1,3-benzodioxol-5-ylcarbamoyl)-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)Nc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C30H23N3O7/c1-16(34)40-20-9-7-19(8-10-20)33-29(36)24-25(30(33)37)27(32-13-12-17-4-2-3-5-21(17)26(24)32)28(35)31-18-6-11-22-23(14-18)39-15-38-22/h2-14,24-27H,15H2,1H3,(H,31,35)
• InChIKey: UOCJTMWUBLXYND-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
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-[11-(1,3-benzodioxol-5-ylcarbamoyl)-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-(1,3-benzodioxol-5-ylcarbamoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate (CID 3922912) is [4-[11-(1,3-benzodioxol-5-ylcarbamoyl)-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-(1,3-benzodioxol-5-ylcarbamoyl)-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-(1,3-benzodioxol-5-ylcarbamoyl)-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)Nc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of [4-[11-(1,3-benzodioxol-5-ylcarbamoyl)-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 UOCJTMWUBLXYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O7/c1-16(34)40-20-9-7-19(8-10-20)33-29(36)24-25(30(33)37)27(32-13-12-17-4-2-3-5-21(17)26(24)32)28(35)31-18-6-11-22-23(14-18)39-15-38-22/h2-14,24-27H,15H2,1H3,(H,31,35).

What are the key properties of [4-[11-(1,3-benzodioxol-5-ylcarbamoyl)-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-(1,3-benzodioxol-5-ylcarbamoyl)-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 537.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[11-(1,3-benzodioxol-5-ylcarbamoyl)-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 3922912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).