11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C44H35Br2Cl2F3N8O9 — CID 4227458

About 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4227458) has the molecular formula C44H35Br2Cl2F3N8O9 and a molecular weight of 1107.52 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 4227458
• Molecular Formula: C44H35Br2Cl2F3N8O9
• Molecular Weight: 1107.52 g/mol
• Exact Mass: 1104.02
• IUPAC Name: 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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(Nc6ncc(C(F)(F)F)cc6Cl)C(=O)C5(c5ccc(Cl)cc5)C(c5cc(OC)c(O)c(Br)c5Br)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C44H35Br2Cl2F3N8O9/c1-55-29-17-31(67-3)30(66-2)16-27(29)53-26(39(55)62)10-11-56-41(64)57-12-9-22-28(59(57)42(56)65)15-24-38(61)58(54-37-25(48)13-20(18-52-37)44(49,50)51)40(63)43(24,19-5-7-21(47)8-6-19)33(22)23-14-32(68-4)36(60)35(46)34(23)45/h5-9,13-14,16-18,24,28,33,60H,10-12,15H2,1-4H3,(H,52,54)
• InChIKey: JKKNSDAZVUPXHQ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 194.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.52
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4227458) is 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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(Nc6ncc(C(F)(F)F)cc6Cl)C(=O)C5(c5ccc(Cl)cc5)C(c5cc(OC)c(O)c(Br)c5Br)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is JKKNSDAZVUPXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35Br2Cl2F3N8O9/c1-55-29-17-31(67-3)30(66-2)16-27(29)53-26(39(55)62)10-11-56-41(64)57-12-9-22-28(59(57)42(56)65)15-24-38(61)58(54-37-25(48)13-20(18-52-37)44(49,50)51)40(63)43(24,19-5-7-21(47)8-6-19)33(22)23-14-32(68-4)36(60)35(46)34(23)45/h5-9,13-14,16-18,24,28,33,60H,10-12,15H2,1-4H3,(H,52,54).

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

11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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 1107.52 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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 4227458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).