(1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C31H19Cl2F5N4O6 — CID 6639660

About (1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639660) has the molecular formula C31H19Cl2F5N4O6 and a molecular weight of 709.41 g/mol. Its IUPAC name is (1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: (1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6639660
• Molecular Formula: C31H19Cl2F5N4O6
• Molecular Weight: 709.41 g/mol
• Exact Mass: 708.06
• IUPAC Name: (1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: COc1cc(O)ccc1[C@H]1C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2C[C@@]2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@@]12Cl
• InChI: InChI=1S/C31H19Cl2F5N4O6/c1-48-18-11-14(43)7-8-16(18)19-15-9-10-39-28(46)40(13-5-3-2-4-6-13)29(47)42(39)17(15)12-30(32)26(44)41(27(45)31(19,30)33)25-23(37)21(35)20(34)22(36)24(25)38/h2-9,11,17,19,43H,10,12H2,1H3/t17-,19-,30-,31+/m1/s1
• InChIKey: CAFMAVUPLBSXDW-PSKDYQBTSA-N
• XLogP: 4.41
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.41
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of (1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639660) is (1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for (1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for (1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc(O)ccc1[C@H]1C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2C[C@@]2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@@]12Cl.

What is the InChIKey of (1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is CAFMAVUPLBSXDW-PSKDYQBTSA-N. The full InChI is InChI=1S/C31H19Cl2F5N4O6/c1-48-18-11-14(43)7-8-16(18)19-15-9-10-39-28(46)40(13-5-3-2-4-6-13)29(47)42(39)17(15)12-30(32)26(44)41(27(45)31(19,30)33)25-23(37)21(35)20(34)22(36)24(25)38/h2-9,11,17,19,43H,10,12H2,1H3/t17-,19-,30-,31+/m1/s1.

What are the key properties of (1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

(1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 709.41 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6639660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).