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

C38H28BBrN6O4 — CID 161470946

IUPAC6-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
SMILESO=c1ccc2cc(-c3ccncc3)c(-c3ccccc3)nc2[nH]1.O=c1ccc2cc(Br)c(-c3ccccc3)nc2[nH]1.OB(O)c1ccncc1
InChIInChI=1S/C19H13N3O.C14H9BrN2O.C5H6BNO2/c23-17-7-6-15-12-16(13-8-10-20-11-9-13)18(22-19(15)21-17)14-4-2-1-3-5-14;15-11-8-10-6-7-12(18)16-14(10)17-13(11)9-4-2-1-3-5-9;8-6(9)5-1-3-7-4-2-5/h1-12H,(H,21,22,23);1-8H,(H,16,17,18);1-4,8-9H
InChIKeyWDBNNZRKNLKJNE-UHFFFAOYSA-N
MW723.40 g/mol
LogP5.77
Rot. Bonds4

About 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

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 (PubChem CID 161470946) has the molecular formula C38H28BBrN6O4 and a molecular weight of 723.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID161470946
Molecular FormulaC38H28BBrN6O4
Molecular Weight723.40 g/mol
Exact Mass722.14
IUPAC Name6-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
SMILESO=c1ccc2cc(-c3ccncc3)c(-c3ccccc3)nc2[nH]1.O=c1ccc2cc(Br)c(-c3ccccc3)nc2[nH]1.OB(O)c1ccncc1
InChIInChI=1S/C19H13N3O.C14H9BrN2O.C5H6BNO2/c23-17-7-6-15-12-16(13-8-10-20-11-9-13)18(22-19(15)21-17)14-4-2-1-3-5-14;15-11-8-10-6-7-12(18)16-14(10)17-13(11)9-4-2-1-3-5-9;8-6(9)5-1-3-7-4-2-5/h1-12H,(H,21,22,23);1-8H,(H,16,17,18);1-4,8-9H
InChIKeyWDBNNZRKNLKJNE-UHFFFAOYSA-N
XLogP5.77
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.40
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

6-(3-chloro-5-methylphenyl)-7-phenyl-1H-1,8-naphthyridin-2-one
CID 137423287
6-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one
CID 137438171
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
(7-oxo-8H-1,8-naphthyridin-3-yl)boronic acid
CID 89425879
3-[3-[2-(methylamino)-4-pyridinyl]-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
CID 154605030
phenylboronic acid;pyridine
CID 160947714
6-phenyl-1H-1,8-naphthyridin-2-one
CID 175293042
4-bromo-2,5-difluorobenzonitrile;2,5-difluoro-4-pyridin-4-ylbenzonitrile;pyridin-4-ylboronic acid
CID 159521369
3-(4-fluorophenyl)-2-pyridin-4-yl-5H-pyrido[2,3-b]pyrazin-6-one
CID 154657060
3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
CID 154604929
4-(4-bromonaphthalen-1-yl)pyridine
CID 71248544
2-bromo-6-pyridin-4-ylpyridine;2,6-dibromopyridine;bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);pyridin-4-ylboronic acid
CID 158106702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1ccc2cc(-c3ccncc3)c(-c3ccccc3)nc2[nH]1.O=c1ccc2cc(Br)c(-c3ccccc3)nc2[nH]1.OB(O)c1ccncc1.
What is the InChIKey of 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?
The InChIKey is WDBNNZRKNLKJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O.C14H9BrN2O.C5H6BNO2/c23-17-7-6-15-12-16(13-8-10-20-11-9-13)18(22-19(15)21-17)14-4-2-1-3-5-14;15-11-8-10-6-7-12(18)16-14(10)17-13(11)9-4-2-1-3-5-9;8-6(9)5-1-3-7-4-2-5/h1-12H,(H,21,22,23);1-8H,(H,16,17,18);1-4,8-9H.
What are the key properties of 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?
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 has a molecular weight of 723.40 g/mol, XLogP of 5.77, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161470946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).