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

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

10-(5-chloro-2-hydroxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 3335054) has the molecular formula C43H36Cl2FN7O8 and a molecular weight of 868.71 g/mol. Its IUPAC name is 10-(5-chloro-2-hydroxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name	10-(5-chloro-2-hydroxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID	3335054
Molecular Formula	C43H36Cl2FN7O8
Molecular Weight	868.71 g/mol
Exact Mass	867.20
IUPAC Name	10-(5-chloro-2-hydroxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-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(c5cc(Cl)ccc5O)C3=CC4)c(=O)n(C)c2cc1OC
InChI	InChI=1S/C43H36Cl2FN7O8/c1-49-33-21-36(61-3)35(60-2)20-31(33)47-30(39(49)56)15-16-50-41(58)51-17-14-27-32(53(51)42(50)59)19-29-38(55)52(48-26-11-9-25(46)10-12-26)40(57)43(29,22-4-6-23(44)7-5-22)37(27)28-18-24(45)8-13-34(28)54/h4-14,18,20-21,29,32,37,48,54H,15-17,19H2,1-3H3
InChIKey	NONOSUCAEFKKPY-UHFFFAOYSA-N
XLogP	5.09
TPSA	171.92 Å²
H-Bond Donors	2
H-Bond Acceptors	14
Rotatable Bonds	9
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.71
LogP ≤ 5	5.09
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 10-(5-chloro-2-hydroxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 3335054) is 10-(5-chloro-2-hydroxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-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 10-(5-chloro-2-hydroxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for 10-(5-chloro-2-hydroxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-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(c5cc(Cl)ccc5O)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is NONOSUCAEFKKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36Cl2FN7O8/c1-49-33-21-36(61-3)35(60-2)20-31(33)47-30(39(49)56)15-16-50-41(58)51-17-14-27-32(53(51)42(50)59)19-29-38(55)52(48-26-11-9-25(46)10-12-26)40(57)43(29,22-4-6-23(44)7-5-22)37(27)28-18-24(45)8-13-34(28)54/h4-14,18,20-21,29,32,37,48,54H,15-17,19H2,1-3H3.

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

10-(5-chloro-2-hydroxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-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 868.71 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(5-chloro-2-hydroxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-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 3335054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).