(1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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

C33H21Cl2F5N4O6 — CID 6639768

About (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 6639768) has the molecular formula C33H21Cl2F5N4O6 and a molecular weight of 735.45 g/mol. Its IUPAC name is (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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: 6639768
• Molecular Formula: C33H21Cl2F5N4O6
• Molecular Weight: 735.45 g/mol
• Exact Mass: 734.08
• IUPAC Name: (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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(C=C[C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]23Cl)ccc1O
• InChI: InChI=1S/C33H21Cl2F5N4O6/c1-50-21-13-15(8-10-20(21)45)7-9-18-17-11-12-41-30(48)42(16-5-3-2-4-6-16)31(49)44(41)19(17)14-32(34)28(46)43(29(47)33(18,32)35)27-25(39)23(37)22(36)24(38)26(27)40/h2-11,13,18-19,45H,12,14H2,1H3/t18-,19+,32+,33-/m0/s1
• InChIKey: XNEAIJHTQFWELJ-KKZOTNHMSA-N
• XLogP: 4.95
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.45
LogP ≤ 5	4.95
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,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 6639768) is (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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(C=C[C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]23Cl)ccc1O.

What is the InChIKey of (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 XNEAIJHTQFWELJ-KKZOTNHMSA-N. The full InChI is InChI=1S/C33H21Cl2F5N4O6/c1-50-21-13-15(8-10-20(21)45)7-9-18-17-11-12-41-30(48)42(16-5-3-2-4-6-16)31(49)44(41)19(17)14-32(34)28(46)43(29(47)33(18,32)35)27-25(39)23(37)22(36)24(38)26(27)40/h2-11,13,18-19,45H,12,14H2,1H3/t18-,19+,32+,33-/m0/s1.

What are the key properties of (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 735.45 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 6639768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).