(1R,10R,11S,15R)-11,15-dichloro-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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

C38H31Br2Cl2FN6O9 — CID 6639754

IUPAC(1R,10R,11S,15R)-11,15-dichloro-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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(OC)c(O)c(Br)c5Br)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C38H31Br2Cl2FN6O9/c1-45-23-15-26(57-3)25(56-2)14-22(23)44-21(32(45)51)10-11-46-35(54)47-12-9-19-24(49(47)36(46)55)16-37(41)33(52)48(18-7-5-17(43)6-8-18)34(53)38(37,42)28(19)20-13-27(58-4)31(50)30(40)29(20)39/h5-9,13-15,24,28,50H,10-12,16H2,1-4H3/t24-,28-,37-,38+/m1/s1
InChIKeyRUTFXHYZOHGWRR-BSWCRWBESA-N
MW965.41 g/mol
LogP4.89
Rot. Bonds8

About (1R,10R,11S,15R)-11,15-dichloro-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 6639754) has the molecular formula C38H31Br2Cl2FN6O9 and a molecular weight of 965.41 g/mol. Its IUPAC name is (1R,10R,11S,15R)-11,15-dichloro-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 CID6639754
Molecular FormulaC38H31Br2Cl2FN6O9
Molecular Weight965.41 g/mol
Exact Mass961.99
IUPAC Name(1R,10R,11S,15R)-11,15-dichloro-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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(OC)c(O)c(Br)c5Br)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C38H31Br2Cl2FN6O9/c1-45-23-15-26(57-3)25(56-2)14-22(23)44-21(32(45)51)10-11-46-35(54)47-12-9-19-24(49(47)36(46)55)16-37(41)33(52)48(18-7-5-17(43)6-8-18)34(53)38(37,42)28(19)20-13-27(58-4)31(50)30(40)29(20)39/h5-9,13-15,24,28,50H,10-12,16H2,1-4H3/t24-,28-,37-,38+/m1/s1
InChIKeyRUTFXHYZOHGWRR-BSWCRWBESA-N
XLogP4.89
TPSA169.12 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.41
LogP ≤ 54.89
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'}

Analyze (1R,10R,11S,15R)-11,15-dichloro-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,15R)-11,15-dichloro-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 6639754) is (1R,10R,11S,15R)-11,15-dichloro-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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(OC)c(O)c(Br)c5Br)C3=CC4)c(=O)n(C)c2cc1OC.
What is the InChIKey of (1R,10R,11S,15R)-11,15-dichloro-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 RUTFXHYZOHGWRR-BSWCRWBESA-N. The full InChI is InChI=1S/C38H31Br2Cl2FN6O9/c1-45-23-15-26(57-3)25(56-2)14-22(23)44-21(32(45)51)10-11-46-35(54)47-12-9-19-24(49(47)36(46)55)16-37(41)33(52)48(18-7-5-17(43)6-8-18)34(53)38(37,42)28(19)20-13-27(58-4)31(50)30(40)29(20)39/h5-9,13-15,24,28,50H,10-12,16H2,1-4H3/t24-,28-,37-,38+/m1/s1.
What are the key properties of (1R,10R,11S,15R)-11,15-dichloro-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 965.41 g/mol, XLogP of 4.89, 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)-11,15-dichloro-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 6639754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).