(2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C21H15FIN3O5 — CID 6641600

About (2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

(2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (PubChem CID 6641600) has the molecular formula C21H15FIN3O5 and a molecular weight of 535.27 g/mol. Its IUPAC name is (2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: (2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
• PubChem CID: 6641600
• Molecular Formula: C21H15FIN3O5
• Molecular Weight: 535.27 g/mol
• Exact Mass: 535.00
• IUPAC Name: (2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
• SMILES: Cn1c(=O)n2n(c1=O)[C@@H]1CC3=C(C(=O)C(I)=CC3=O)[C@@H](c3ccc(O)c(F)c3)C1=CC2
• InChI: InChI=1S/C21H15FIN3O5/c1-24-20(30)25-5-4-10-14(26(25)21(24)31)7-11-16(28)8-13(23)19(29)18(11)17(10)9-2-3-15(27)12(22)6-9/h2-4,6,8,14,17,27H,5,7H2,1H3/t14-,17+/m1/s1
• InChIKey: RXRISFMWJAQCCX-PBHICJAKSA-N
• XLogP: 1.63
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.27
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The IUPAC name of (2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 6641600) is (2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

What is the SMILES notation for (2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The canonical SMILES for (2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is Cn1c(=O)n2n(c1=O)[C@@H]1CC3=C(C(=O)C(I)=CC3=O)[C@@H](c3ccc(O)c(F)c3)C1=CC2.

What is the InChIKey of (2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The InChIKey is RXRISFMWJAQCCX-PBHICJAKSA-N. The full InChI is InChI=1S/C21H15FIN3O5/c1-24-20(30)25-5-4-10-14(26(25)21(24)31)7-11-16(28)8-13(23)19(29)18(11)17(10)9-2-3-15(27)12(22)6-9/h2-4,6,8,14,17,27H,5,7H2,1H3/t14-,17+/m1/s1.

What are the key properties of (2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

(2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone has a molecular weight of 535.27 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is sourced from PubChem (CID 6641600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).