(2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C29H19Cl4N3O6 — CID 6641544

About (2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641544) has the molecular formula C29H19Cl4N3O6 and a molecular weight of 647.30 g/mol. Its IUPAC name is (2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: (2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 6641544
• Molecular Formula: C29H19Cl4N3O6
• Molecular Weight: 647.30 g/mol
• Exact Mass: 645.00
• IUPAC Name: (2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: O=C1C(Cl)=C(Cl)C(=O)[C@@]2(Cl)[C@@H](C3=COc4ccc(O)cc4C3)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]12Cl
• InChI: InChI=1S/C29H19Cl4N3O6/c30-22-23(31)25(39)29(33)21(15-10-14-11-17(37)6-7-20(14)42-13-15)18-8-9-34-26(40)35(16-4-2-1-3-5-16)27(41)36(34)19(18)12-28(29,32)24(22)38/h1-8,11,13,19,21,37H,9-10,12H2/t19-,21+,28-,29+/m1/s1
• InChIKey: PRTLEVURBFIQDE-NSXKHKJLSA-N
• XLogP: 4.32
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.30
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The IUPAC name of (2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641544) is (2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

What is the SMILES notation for (2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The canonical SMILES for (2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is O=C1C(Cl)=C(Cl)C(=O)[C@@]2(Cl)[C@@H](C3=COc4ccc(O)cc4C3)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]12Cl.

What is the InChIKey of (2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is PRTLEVURBFIQDE-NSXKHKJLSA-N. The full InChI is InChI=1S/C29H19Cl4N3O6/c30-22-23(31)25(39)29(33)21(15-10-14-11-17(37)6-7-20(14)42-13-15)18-8-9-34-26(40)35(16-4-2-1-3-5-16)27(41)36(34)19(18)12-28(29,32)24(22)38/h1-8,11,13,19,21,37H,9-10,12H2/t19-,21+,28-,29+/m1/s1.

What are the key properties of (2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

(2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 647.30 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6641544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).