(1R,10R,11S,15R)-11-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C33H29ClFN5O6 — CID 6639884

About (1R,10R,11S,15R)-11-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-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-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639884) has the molecular formula C33H29ClFN5O6 and a molecular weight of 646.08 g/mol. Its IUPAC name is (1R,10R,11S,15R)-11-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-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-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6639884
• Molecular Formula: C33H29ClFN5O6
• Molecular Weight: 646.08 g/mol
• Exact Mass: 645.18
• IUPAC Name: (1R,10R,11S,15R)-11-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: CCOc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)c1O
• InChI: InChI=1S/C33H29ClFN5O6/c1-3-46-26-6-4-5-23(28(26)41)27-22-15-16-38-31(44)37(2)32(45)40(38)25(22)17-24-29(42)39(36-21-13-11-20(35)12-14-21)30(43)33(24,27)18-7-9-19(34)10-8-18/h4-15,24-25,27,36,41H,3,16-17H2,1-2H3/t24-,25+,27+,33+/m0/s1
• InChIKey: VLMDEQXCTIPPTC-AAGYOYMRSA-N
• XLogP: 3.86
• TPSA: 127.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.08
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-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-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639884) is (1R,10R,11S,15R)-11-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-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-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-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-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is CCOc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)c1O.

What is the InChIKey of (1R,10R,11S,15R)-11-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is VLMDEQXCTIPPTC-AAGYOYMRSA-N. The full InChI is InChI=1S/C33H29ClFN5O6/c1-3-46-26-6-4-5-23(28(26)41)27-22-15-16-38-31(44)37(2)32(45)40(38)25(22)17-24-29(42)39(36-21-13-11-20(35)12-14-21)30(43)33(24,27)18-7-9-19(34)10-8-18/h4-15,24-25,27,36,41H,3,16-17H2,1-2H3/t24-,25+,27+,33+/m0/s1.

What are the key properties of (1R,10R,11S,15R)-11-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-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-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-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 646.08 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11S,15R)-11-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-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 6639884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).