6-bromo-2-(4-hydroxynaphthalen-1-yl)-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

C30H20BrN3O5 — CID 4567876

IUPAC6-bromo-2-(4-hydroxynaphthalen-1-yl)-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
SMILESO=C1C=C(Br)C(=O)C2=C1C(c1ccc(O)c3ccccc13)C1=CCn3c(=O)n(-c4ccccc4)c(=O)n3C1C2
InChIInChI=1S/C30H20BrN3O5/c31-22-15-25(36)27-21(28(22)37)14-23-20(26(27)19-10-11-24(35)18-9-5-4-8-17(18)19)12-13-32-29(38)33(30(39)34(23)32)16-6-2-1-3-7-16/h1-12,15,23,26,35H,13-14H2
InChIKeyVWIBRWYPAZIHGA-UHFFFAOYSA-N
MW582.41 g/mol
LogP4.06
Rot. Bonds2

About 6-bromo-2-(4-hydroxynaphthalen-1-yl)-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

6-bromo-2-(4-hydroxynaphthalen-1-yl)-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 (PubChem CID 4567876) has the molecular formula C30H20BrN3O5 and a molecular weight of 582.41 g/mol. Its IUPAC name is 6-bromo-2-(4-hydroxynaphthalen-1-yl)-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.

Molecular Properties

Compound Name6-bromo-2-(4-hydroxynaphthalen-1-yl)-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
PubChem CID4567876
Molecular FormulaC30H20BrN3O5
Molecular Weight582.41 g/mol
Exact Mass581.06
IUPAC Name6-bromo-2-(4-hydroxynaphthalen-1-yl)-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
SMILESO=C1C=C(Br)C(=O)C2=C1C(c1ccc(O)c3ccccc13)C1=CCn3c(=O)n(-c4ccccc4)c(=O)n3C1C2
InChIInChI=1S/C30H20BrN3O5/c31-22-15-25(36)27-21(28(22)37)14-23-20(26(27)19-10-11-24(35)18-9-5-4-8-17(18)19)12-13-32-29(38)33(30(39)34(23)32)16-6-2-1-3-7-16/h1-12,15,23,26,35H,13-14H2
InChIKeyVWIBRWYPAZIHGA-UHFFFAOYSA-N
XLogP4.06
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

6-bromo-2-(2-hydroxy-3-methylphenyl)-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 5149777
2-(4-hydroxynaphthalen-1-yl)-5-iodo-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 4190653
(2R,10R)-6-bromo-2-[2-(2-hydroxyethoxy)phenyl]-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 6641769
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
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
6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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 4573974
(2S,10R)-2-(2-chloro-4-hydroxyphenyl)-6-methyl-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 6641844
2-(5-bromo-2-hydroxyphenyl)-5-iodo-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 5052135
(2R,10R)-2-(2-hydroxy-4-methoxyphenyl)-6-methyl-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 6641799
(2S,10R)-2-(4-hydroxy-3-methylphenyl)-6-methyl-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 6641847
9-bromo-2-hydroxy-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4231712
(2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-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 6641796

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-hydroxynaphthalen-1-yl)-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?
The IUPAC name of 6-bromo-2-(4-hydroxynaphthalen-1-yl)-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 4567876) is 6-bromo-2-(4-hydroxynaphthalen-1-yl)-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.
What is the SMILES notation for 6-bromo-2-(4-hydroxynaphthalen-1-yl)-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?
The canonical SMILES for 6-bromo-2-(4-hydroxynaphthalen-1-yl)-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 is O=C1C=C(Br)C(=O)C2=C1C(c1ccc(O)c3ccccc13)C1=CCn3c(=O)n(-c4ccccc4)c(=O)n3C1C2.
What is the InChIKey of 6-bromo-2-(4-hydroxynaphthalen-1-yl)-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?
The InChIKey is VWIBRWYPAZIHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrN3O5/c31-22-15-25(36)27-21(28(22)37)14-23-20(26(27)19-10-11-24(35)18-9-5-4-8-17(18)19)12-13-32-29(38)33(30(39)34(23)32)16-6-2-1-3-7-16/h1-12,15,23,26,35H,13-14H2.
What are the key properties of 6-bromo-2-(4-hydroxynaphthalen-1-yl)-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?
6-bromo-2-(4-hydroxynaphthalen-1-yl)-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 has a molecular weight of 582.41 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-hydroxynaphthalen-1-yl)-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 is sourced from PubChem (CID 4567876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).