13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C30H27N3O4 — CID 3739929

About 13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 3739929) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is 13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

• Compound Name: 13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• PubChem CID: 3739929
• Molecular Formula: C30H27N3O4
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.20
• IUPAC Name: 13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• SMILES: CC(C)c1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N32)cc1
• InChI: InChI=1S/C30H27N3O4/c1-17(2)18-7-9-19(10-8-18)28-27-22(21-5-3-4-6-23(21)31-27)16-24-29(34)32(30(35)33(24)28)20-11-12-25-26(15-20)37-14-13-36-25/h3-12,15,17,24,28,31H,13-14,16H2,1-2H3
• InChIKey: RBRCCZAOWVKESV-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The IUPAC name of 13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 3739929) is 13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

What is the SMILES notation for 13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The canonical SMILES for 13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CC(C)c1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N32)cc1.

What is the InChIKey of 13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The InChIKey is RBRCCZAOWVKESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-17(2)18-7-9-19(10-8-18)28-27-22(21-5-3-4-6-23(21)31-27)16-24-29(34)32(30(35)33(24)28)20-11-12-25-26(15-20)37-14-13-36-25/h3-12,15,17,24,28,31H,13-14,16H2,1-2H3.

What are the key properties of 13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 493.56 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 3739929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).