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

C27H20ClN3O4 — CID 3766889

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

10-(3-chlorophenyl)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 3766889) has the molecular formula C27H20ClN3O4 and a molecular weight of 485.93 g/mol. Its IUPAC name is 10-(3-chlorophenyl)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 10-(3-chlorophenyl)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• PubChem CID: 3766889
• Molecular Formula: C27H20ClN3O4
• Molecular Weight: 485.93 g/mol
• Exact Mass: 485.11
• IUPAC Name: 10-(3-chlorophenyl)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• SMILES: O=C1C2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C(=O)N1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H20ClN3O4/c28-16-5-3-4-15(12-16)25-24-19(18-6-1-2-7-20(18)29-24)14-21-26(32)30(27(33)31(21)25)17-8-9-22-23(13-17)35-11-10-34-22/h1-9,12-13,21,25,29H,10-11,14H2
• InChIKey: VQEDPWLEXSVTDR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.93
LogP ≤ 5	5.08
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 10-(3-chlorophenyl)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 10-(3-chlorophenyl)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 3766889) is 10-(3-chlorophenyl)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 10-(3-chlorophenyl)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 10-(3-chlorophenyl)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is O=C1C2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C(=O)N1c1ccc2c(c1)OCCO2.

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

The InChIKey is VQEDPWLEXSVTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O4/c28-16-5-3-4-15(12-16)25-24-19(18-6-1-2-7-20(18)29-24)14-21-26(32)30(27(33)31(21)25)17-8-9-22-23(13-17)35-11-10-34-22/h1-9,12-13,21,25,29H,10-11,14H2.

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

10-(3-chlorophenyl)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 485.93 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-chlorophenyl)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 3766889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).