11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C43H37ClFN7O8 — CID 4622046

About 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4622046) has the molecular formula C43H37ClFN7O8 and a molecular weight of 834.26 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 4622046
• Molecular Formula: C43H37ClFN7O8
• Molecular Weight: 834.26 g/mol
• Exact Mass: 833.24
• IUPAC Name: 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C(c5ccc(O)cc5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C43H37ClFN7O8/c1-48-34-22-36(60-3)35(59-2)21-32(34)46-31(39(48)55)17-18-49-41(57)50-19-16-29-33(52(50)42(49)58)20-30-38(54)51(47-27-12-10-26(45)11-13-27)40(56)43(30,24-6-8-25(44)9-7-24)37(29)23-4-14-28(53)15-5-23/h4-16,21-22,30,33,37,47,53H,17-20H2,1-3H3
• InChIKey: VNYGXWUWELPDFT-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 171.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.26
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4622046) is 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-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 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C(c5ccc(O)cc5)C3=CC4)c(=O)n(C)c2cc1OC.

What is the InChIKey of 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is VNYGXWUWELPDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37ClFN7O8/c1-48-34-22-36(60-3)35(59-2)21-32(34)46-31(39(48)55)17-18-49-41(57)50-19-16-29-33(52(50)42(49)58)20-30-38(54)51(47-27-12-10-26(45)11-13-27)40(56)43(30,24-6-8-25(44)9-7-24)37(29)23-4-14-28(53)15-5-23/h4-16,21-22,30,33,37,47,53H,17-20H2,1-3H3.

What are the key properties of 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-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 834.26 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxyphenyl)-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 4622046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).