(1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C37H30Cl3FN6O8 — CID 6639478

About (1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639478) has the molecular formula C37H30Cl3FN6O8 and a molecular weight of 812.04 g/mol. Its IUPAC name is (1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: (1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6639478
• Molecular Formula: C37H30Cl3FN6O8
• Molecular Weight: 812.04 g/mol
• Exact Mass: 810.12
• IUPAC Name: (1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-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)[C@@H]3C[C@@]5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)[C@@]5(Cl)[C@@H](c5cc(Cl)ccc5O)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C37H30Cl3FN6O8/c1-43-25-16-29(55-3)28(54-2)15-24(25)42-23(31(43)49)11-12-44-34(52)45-13-10-21-26(47(45)35(44)53)17-36(39)32(50)46(20-7-5-19(41)6-8-20)33(51)37(36,40)30(21)22-14-18(38)4-9-27(22)48/h4-10,14-16,26,30,48H,11-13,17H2,1-3H3/t26-,30-,36-,37+/m1/s1
• InChIKey: VJFARYMZOKQTMT-QTTZSMLUSA-N
• XLogP: 4.01
• TPSA: 159.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.04
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of (1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639478) is (1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-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 (1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for (1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-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)[C@@H]3C[C@@]5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)[C@@]5(Cl)[C@@H](c5cc(Cl)ccc5O)C3=CC4)c(=O)n(C)c2cc1OC.

What is the InChIKey of (1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is VJFARYMZOKQTMT-QTTZSMLUSA-N. The full InChI is InChI=1S/C37H30Cl3FN6O8/c1-43-25-16-29(55-3)28(54-2)15-24(25)42-23(31(43)49)11-12-44-34(52)45-13-10-21-26(47(45)35(44)53)17-36(39)32(50)46(20-7-5-19(41)6-8-20)33(51)37(36,40)30(21)22-14-18(38)4-9-27(22)48/h4-10,14-16,26,30,48H,11-13,17H2,1-3H3/t26-,30-,36-,37+/m1/s1.

What are the key properties of (1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

(1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-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 812.04 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11S,15R)-11,15-dichloro-10-(5-chloro-2-hydroxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-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 6639478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).