6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid

C44H30BBrN8O4 — CID 160887626

IUPAC6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid
SMILESO=c1cc[nH]c2nc(-c3ccccc3)c(-c3ccc4nccnc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1ccc2nccnc2c1
InChIInChI=1S/C22H14N4O.C14H9BrN2O.C8H7BN2O2/c27-20-8-9-25-22-17(20)13-16(21(26-22)14-4-2-1-3-5-14)15-6-7-18-19(12-15)24-11-10-23-18;15-11-8-10-12(18)6-7-16-14(10)17-13(11)9-4-2-1-3-5-9;12-9(13)6-1-2-7-8(5-6)11-4-3-10-7/h1-13H,(H,25,26,27);1-8H,(H,16,17,18);1-5,12-13H
InChIKeySNVSLUDALNJUOL-UHFFFAOYSA-N
MW825.49 g/mol
LogP6.86
Rot. Bonds4

About 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid

6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid (PubChem CID 160887626) has the molecular formula C44H30BBrN8O4 and a molecular weight of 825.49 g/mol. Its IUPAC name is 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid.

Molecular Properties

Compound Name6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid
PubChem CID160887626
Molecular FormulaC44H30BBrN8O4
Molecular Weight825.49 g/mol
Exact Mass824.17
IUPAC Name6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid
SMILESO=c1cc[nH]c2nc(-c3ccccc3)c(-c3ccc4nccnc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1ccc2nccnc2c1
InChIInChI=1S/C22H14N4O.C14H9BrN2O.C8H7BN2O2/c27-20-8-9-25-22-17(20)13-16(21(26-22)14-4-2-1-3-5-14)15-6-7-18-19(12-15)24-11-10-23-18;15-11-8-10-12(18)6-7-16-14(10)17-13(11)9-4-2-1-3-5-9;12-9(13)6-1-2-7-8(5-6)11-4-3-10-7/h1-13H,(H,25,26,27);1-8H,(H,16,17,18);1-5,12-13H
InChIKeySNVSLUDALNJUOL-UHFFFAOYSA-N
XLogP6.86
TPSA183.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.49
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid with MolForge

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Related Compounds

7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one
CID 137423248
6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one
CID 137423219
6-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)quinoline-2-carbonitrile
CID 137438727
6-imidazo[1,2-a]pyridin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one
CID 154604829
7-(5-methyl-1H-pyrrol-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one
CID 137438504
7-(4-fluorophenyl)-6-pyridin-4-yl-1H-1,8-naphthyridin-4-one
CID 137438792
3-[3-(1,3-benzothiazol-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
CID 154605008
6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-pyridin-4-yl-1H-1,8-naphthyridin-2-one;pyridin-4-ylboronic acid
CID 161470946
7-(1,3,4-oxadiazol-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one
CID 137437968
4-oxo-7-[3-[6-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)cinnolin-3-yl]phenyl]-6-quinolin-6-yl-1H-1,8-naphthyridine-3-carbonitrile
CID 155170926
2-fluoro-3-(5-oxo-3-quinolin-6-yl-8H-1,8-naphthyridin-2-yl)benzonitrile
CID 154604858
7-(2-methyltriazol-4-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one
CID 137438402

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid?
The IUPAC name of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid (CID 160887626) is 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid.
What is the SMILES notation for 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid?
The canonical SMILES for 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid is O=c1cc[nH]c2nc(-c3ccccc3)c(-c3ccc4nccnc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1ccc2nccnc2c1.
What is the InChIKey of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid?
The InChIKey is SNVSLUDALNJUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O.C14H9BrN2O.C8H7BN2O2/c27-20-8-9-25-22-17(20)13-16(21(26-22)14-4-2-1-3-5-14)15-6-7-18-19(12-15)24-11-10-23-18;15-11-8-10-12(18)6-7-16-14(10)17-13(11)9-4-2-1-3-5-9;12-9(13)6-1-2-7-8(5-6)11-4-3-10-7/h1-13H,(H,25,26,27);1-8H,(H,16,17,18);1-5,12-13H.
What are the key properties of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid?
6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid has a molecular weight of 825.49 g/mol, XLogP of 6.86, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinoxalin-6-yl-1H-1,8-naphthyridin-4-one;quinoxalin-6-ylboronic acid is sourced from PubChem (CID 160887626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).