(2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C22H18BrN3O6 — CID 6641753

IUPAC(2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)ccc1O
InChIInChI=1S/C22H18BrN3O6/c1-24-21(30)25-6-5-11-14(26(25)22(24)31)8-12-19(16(28)9-13(23)20(12)29)18(11)10-3-4-15(27)17(7-10)32-2/h3-5,7,9,14,18,27H,6,8H2,1-2H3/t14-,18+/m1/s1
InChIKeyMEYVHXZEBCOTMI-KDOFPFPSSA-N
MW500.31 g/mol
LogP1.46
Rot. Bonds2

About (2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

(2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (PubChem CID 6641753) has the molecular formula C22H18BrN3O6 and a molecular weight of 500.31 g/mol. Its IUPAC name is (2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

Molecular Properties

Compound Name(2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
PubChem CID6641753
Molecular FormulaC22H18BrN3O6
Molecular Weight500.31 g/mol
Exact Mass499.04
IUPAC Name(2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)ccc1O
InChIInChI=1S/C22H18BrN3O6/c1-24-21(30)25-6-5-11-14(26(25)22(24)31)8-12-19(16(28)9-13(23)20(12)29)18(11)10-3-4-15(27)17(7-10)32-2/h3-5,7,9,14,18,27H,6,8H2,1-2H3/t14-,18+/m1/s1
InChIKeyMEYVHXZEBCOTMI-KDOFPFPSSA-N
XLogP1.46
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,10R)-6-bromo-2-(4-hydroxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641717
(2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-6,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641864
(2S,10R)-6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3-methylphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641728
(2R,10R)-6-bromo-2-[2-(2-hydroxyethoxy)phenyl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641768
(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662888
(2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641765
6-bromo-2-(4-hydroxy-2,6-dimethoxyphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 3284441
(2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641600
(2S,10R)-2-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641630
(2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641702
(2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641624
6-bromo-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 4204707

Frequently Asked Questions

What is the IUPAC name of (2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The IUPAC name of (2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 6641753) is (2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.
What is the SMILES notation for (2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The canonical SMILES for (2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is COc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)ccc1O.
What is the InChIKey of (2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The InChIKey is MEYVHXZEBCOTMI-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H18BrN3O6/c1-24-21(30)25-6-5-11-14(26(25)22(24)31)8-12-19(16(28)9-13(23)20(12)29)18(11)10-3-4-15(27)17(7-10)32-2/h3-5,7,9,14,18,27H,6,8H2,1-2H3/t14-,18+/m1/s1.
What are the key properties of (2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
(2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone has a molecular weight of 500.31 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is sourced from PubChem (CID 6641753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).