(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

C28H22BrN3O6 — CID 6641769

IUPAC(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
SMILESO=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccccc1OCCO)C1=CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]1C2
InChIInChI=1S/C28H22BrN3O6/c29-20-15-22(34)25-19(26(20)35)14-21-17(24(25)18-8-4-5-9-23(18)38-13-12-33)10-11-30-27(36)31(28(37)32(21)30)16-6-2-1-3-7-16/h1-10,15,21,24,33H,11-14H2/t21-,24-/m1/s1
InChIKeyQKWQOEAQVWLYSI-ZJSXRUAMSA-N
MW576.40 g/mol
LogP2.57
Rot. Bonds5

About (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

(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 (PubChem CID 6641769) has the molecular formula C28H22BrN3O6 and a molecular weight of 576.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6641769
Molecular FormulaC28H22BrN3O6
Molecular Weight576.40 g/mol
Exact Mass575.07
IUPAC Name(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
SMILESO=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccccc1OCCO)C1=CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]1C2
InChIInChI=1S/C28H22BrN3O6/c29-20-15-22(34)25-19(26(20)35)14-21-17(24(25)18-8-4-5-9-23(18)38-13-12-33)10-11-30-27(36)31(28(37)32(21)30)16-6-2-1-3-7-16/h1-10,15,21,24,33H,11-14H2/t21-,24-/m1/s1
InChIKeyQKWQOEAQVWLYSI-ZJSXRUAMSA-N
XLogP2.57
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.40
LogP ≤ 52.57
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

(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
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
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
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
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-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
(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
(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663104
(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6663107
(2S,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5-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 6641997
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccccc1OCCO)C1=CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is QKWQOEAQVWLYSI-ZJSXRUAMSA-N. The full InChI is InChI=1S/C28H22BrN3O6/c29-20-15-22(34)25-19(26(20)35)14-21-17(24(25)18-8-4-5-9-23(18)38-13-12-33)10-11-30-27(36)31(28(37)32(21)30)16-6-2-1-3-7-16/h1-10,15,21,24,33H,11-14H2/t21-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 576.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6641769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).