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

C39H35BrClFN6O9 — CID 6640552

IUPAC(1R,10R,11S,15R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3C[C@H]5C(=O)N(c6ccc(F)c(Cl)c6)C(=O)[C@@]5(C)[C@@H](c5cc(Br)cc(OC)c5O)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C39H35BrClFN6O9/c1-39-22(34(50)47(36(39)52)19-6-7-24(42)23(41)14-19)15-27-20(32(39)21-12-18(40)13-31(57-5)33(21)49)8-11-46-37(53)45(38(54)48(27)46)10-9-25-35(51)44(2)28-17-30(56-4)29(55-3)16-26(28)43-25/h6-8,12-14,16-17,22,27,32,49H,9-11,15H2,1-5H3/t22-,27+,32+,39+/m0/s1
InChIKeyYVVOLTPWSGVLEH-CAQZBJGUSA-N
MW866.10 g/mol
LogP4.45
Rot. Bonds8

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

(1R,10R,11S,15R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640552) has the molecular formula C39H35BrClFN6O9 and a molecular weight of 866.10 g/mol. Its IUPAC name is (1R,10R,11S,15R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6640552
Molecular FormulaC39H35BrClFN6O9
Molecular Weight866.10 g/mol
Exact Mass864.13
IUPAC Name(1R,10R,11S,15R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3C[C@H]5C(=O)N(c6ccc(F)c(Cl)c6)C(=O)[C@@]5(C)[C@@H](c5cc(Br)cc(OC)c5O)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C39H35BrClFN6O9/c1-39-22(34(50)47(36(39)52)19-6-7-24(42)23(41)14-19)15-27-20(32(39)21-12-18(40)13-31(57-5)33(21)49)8-11-46-37(53)45(38(54)48(27)46)10-9-25-35(51)44(2)28-17-30(56-4)29(55-3)16-26(28)43-25/h6-8,12-14,16-17,22,27,32,49H,9-11,15H2,1-5H3/t22-,27+,32+,39+/m0/s1
InChIKeyYVVOLTPWSGVLEH-CAQZBJGUSA-N
XLogP4.45
TPSA169.12 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.10
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,15R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640552) is (1R,10R,11S,15R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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@H]5C(=O)N(c6ccc(F)c(Cl)c6)C(=O)[C@@]5(C)[C@@H](c5cc(Br)cc(OC)c5O)C3=CC4)c(=O)n(C)c2cc1OC.
What is the InChIKey of (1R,10R,11S,15R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is YVVOLTPWSGVLEH-CAQZBJGUSA-N. The full InChI is InChI=1S/C39H35BrClFN6O9/c1-39-22(34(50)47(36(39)52)19-6-7-24(42)23(41)14-19)15-27-20(32(39)21-12-18(40)13-31(57-5)33(21)49)8-11-46-37(53)45(38(54)48(27)46)10-9-25-35(51)44(2)28-17-30(56-4)29(55-3)16-26(28)43-25/h6-8,12-14,16-17,22,27,32,49H,9-11,15H2,1-5H3/t22-,27+,32+,39+/m0/s1.
What are the key properties of (1R,10R,11S,15R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1R,10R,11S,15R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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 866.10 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11S,15R)-10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(3-chloro-4-fluorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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 6640552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).