(2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C33H27FIN5O8 — CID 6641602

About (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-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 6641602) has the molecular formula C33H27FIN5O8 and a molecular weight of 767.51 g/mol. Its IUPAC name is (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-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: 6641602
• Molecular Formula: C33H27FIN5O8
• Molecular Weight: 767.51 g/mol
• Exact Mass: 767.09
• IUPAC Name: (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
• SMILES: COc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3CC5=C(C(=O)C(I)=CC5=O)[C@@H](c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C33H27FIN5O8/c1-37-23-14-27(48-3)26(47-2)13-21(23)36-20(31(37)44)7-8-38-32(45)39-9-6-16-22(40(39)33(38)46)11-17-25(42)12-19(35)30(43)29(17)28(16)15-4-5-24(41)18(34)10-15/h4-6,10,12-14,22,28,41H,7-9,11H2,1-3H3/t22-,28+/m1/s1
• InChIKey: PCERMOITEMPFGR-DFHRPNOPSA-N
• XLogP: 2.60
• TPSA: 156.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.51
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 6641602) is (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3CC5=C(C(=O)C(I)=CC5=O)[C@@H](c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC.

What is the InChIKey of (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-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 PCERMOITEMPFGR-DFHRPNOPSA-N. The full InChI is InChI=1S/C33H27FIN5O8/c1-37-23-14-27(48-3)26(47-2)13-21(23)36-20(31(37)44)7-8-38-32(45)39-9-6-16-22(40(39)33(38)46)11-17-25(42)12-19(35)30(43)29(17)28(16)15-4-5-24(41)18(34)10-15/h4-6,10,12-14,22,28,41H,7-9,11H2,1-3H3/t22-,28+/m1/s1.

What are the key properties of (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-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 767.51 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-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 6641602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).