(1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C28H26ClFN4O6 — CID 6640775

About (1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640775) has the molecular formula C28H26ClFN4O6 and a molecular weight of 568.99 g/mol. Its IUPAC name is (1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-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)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6640775
• Molecular Formula: C28H26ClFN4O6
• Molecular Weight: 568.99 g/mol
• Exact Mass: 568.15
• IUPAC Name: (1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: Cn1c(=O)n2n(c1=O)[C@@H]1C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]3(C)[C@@H](c3ccccc3OCCO)C1=CC2
• InChI: InChI=1S/C28H26ClFN4O6/c1-28-18(24(36)33(25(28)37)15-7-8-20(30)19(29)13-15)14-21-16(9-10-32-26(38)31(2)27(39)34(21)32)23(28)17-5-3-4-6-22(17)40-12-11-35/h3-9,13,18,21,23,35H,10-12,14H2,1-2H3/t18-,21+,23+,28+/m0/s1
• InChIKey: RENLRIQHPLEZRP-YEBDQZQTSA-N
• XLogP: 2.38
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.99
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-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)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640775) is (1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-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)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-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)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is Cn1c(=O)n2n(c1=O)[C@@H]1C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]3(C)[C@@H](c3ccccc3OCCO)C1=CC2.

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

The InChIKey is RENLRIQHPLEZRP-YEBDQZQTSA-N. The full InChI is InChI=1S/C28H26ClFN4O6/c1-28-18(24(36)33(25(28)37)15-7-8-20(30)19(29)13-15)14-21-16(9-10-32-26(38)31(2)27(39)34(21)32)23(28)17-5-3-4-6-22(17)40-12-11-35/h3-9,13,18,21,23,35H,10-12,14H2,1-2H3/t18-,21+,23+,28+/m0/s1.

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

(1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-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 568.99 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-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 6640775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).