(1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3,5-dimethylphenyl)-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

C32H21Cl2F5N4O5 — CID 6639648

About (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3,5-dimethylphenyl)-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-(4-hydroxy-3,5-dimethylphenyl)-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 6639648) has the molecular formula C32H21Cl2F5N4O5 and a molecular weight of 707.44 g/mol. Its IUPAC name is (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3,5-dimethylphenyl)-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-(4-hydroxy-3,5-dimethylphenyl)-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: 6639648
• Molecular Formula: C32H21Cl2F5N4O5
• Molecular Weight: 707.44 g/mol
• Exact Mass: 706.08
• IUPAC Name: (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3,5-dimethylphenyl)-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: Cc1cc([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)cc(C)c1O
• InChI: InChI=1S/C32H21Cl2F5N4O5/c1-13-10-15(11-14(2)26(13)44)19-17-8-9-40-29(47)41(16-6-4-3-5-7-16)30(48)43(40)18(17)12-31(33)27(45)42(28(46)32(19,31)34)25-23(38)21(36)20(35)22(37)24(25)39/h3-8,10-11,18-19,44H,9,12H2,1-2H3/t18-,19+,31-,32+/m1/s1
• InChIKey: ISVCVNFDVRITIG-UOELWNAPSA-N
• XLogP: 5.02
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.44
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-hydroxy-3,5-dimethylphenyl)-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-(4-hydroxy-3,5-dimethylphenyl)-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 6639648) is (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3,5-dimethylphenyl)-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-(4-hydroxy-3,5-dimethylphenyl)-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-(4-hydroxy-3,5-dimethylphenyl)-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 Cc1cc([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)cc(C)c1O.

What is the InChIKey of (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3,5-dimethylphenyl)-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 ISVCVNFDVRITIG-UOELWNAPSA-N. The full InChI is InChI=1S/C32H21Cl2F5N4O5/c1-13-10-15(11-14(2)26(13)44)19-17-8-9-40-29(47)41(16-6-4-3-5-7-16)30(48)43(40)18(17)12-31(33)27(45)42(28(46)32(19,31)34)25-23(38)21(36)20(35)22(37)24(25)39/h3-8,10-11,18-19,44H,9,12H2,1-2H3/t18-,19+,31-,32+/m1/s1.

What are the key properties of (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3,5-dimethylphenyl)-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-(4-hydroxy-3,5-dimethylphenyl)-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 707.44 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3,5-dimethylphenyl)-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 6639648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).