(1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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

C38H32BrCl2FN6O9 — CID 6639718

IUPAC(1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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
SMILESCOc1cc2nc(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(Br)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C38H32BrCl2FN6O9/c1-44-25-16-28(56-3)27(55-2)15-24(25)43-23(32(44)50)10-11-45-35(53)46-12-9-21-26(48(46)36(45)54)17-37(40)33(51)47(20-7-5-19(42)6-8-20)34(52)38(37,41)30(21)18-13-22(39)31(49)29(14-18)57-4/h5-9,13-16,26,30,49H,10-12,17H2,1-4H3/t26-,30+,37-,38+/m1/s1
InChIKeyQIRNOQHQXIUNNE-XQTRAXCHSA-N
MW886.51 g/mol
LogP4.13
Rot. Bonds8

About (1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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 6639718) has the molecular formula C38H32BrCl2FN6O9 and a molecular weight of 886.51 g/mol. Its IUPAC name is (1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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 CID6639718
Molecular FormulaC38H32BrCl2FN6O9
Molecular Weight886.51 g/mol
Exact Mass884.08
IUPAC Name(1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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
SMILESCOc1cc2nc(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(Br)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C38H32BrCl2FN6O9/c1-44-25-16-28(56-3)27(55-2)15-24(25)43-23(32(44)50)10-11-45-35(53)46-12-9-21-26(48(46)36(45)54)17-37(40)33(51)47(20-7-5-19(42)6-8-20)34(52)38(37,41)30(21)18-13-22(39)31(49)29(14-18)57-4/h5-9,13-16,26,30,49H,10-12,17H2,1-4H3/t26-,30+,37-,38+/m1/s1
InChIKeyQIRNOQHQXIUNNE-XQTRAXCHSA-N
XLogP4.13
TPSA169.12 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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 6639718) is (1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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(Br)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC.
What is the InChIKey of (1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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 QIRNOQHQXIUNNE-XQTRAXCHSA-N. The full InChI is InChI=1S/C38H32BrCl2FN6O9/c1-44-25-16-28(56-3)27(55-2)15-24(25)43-23(32(44)50)10-11-45-35(53)46-12-9-21-26(48(46)36(45)54)17-37(40)33(51)47(20-7-5-19(42)6-8-20)34(52)38(37,41)30(21)18-13-22(39)31(49)29(14-18)57-4/h5-9,13-16,26,30,49H,10-12,17H2,1-4H3/t26-,30+,37-,38+/m1/s1.
What are the key properties of (1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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 886.51 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11,15-dichloro-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 6639718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).