8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one

C26H20BBrN6O4 — CID 162059222

IUPAC8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one
SMILESO=c1ccc2nccc(-c3cccnc3)c2[nH]1.O=c1ccc2nccc(Br)c2[nH]1.OB(O)c1cccnc1
InChIInChI=1S/C13H9N3O.C8H5BrN2O.C5H6BNO2/c17-12-4-3-11-13(16-12)10(5-7-15-11)9-2-1-6-14-8-9;9-5-3-4-10-6-1-2-7(12)11-8(5)6;8-6(9)5-2-1-3-7-4-5/h1-8H,(H,16,17);1-4H,(H,11,12);1-4,8-9H
InChIKeyYZPHGVIAQAOECF-UHFFFAOYSA-N
MW571.20 g/mol
LogP2.43
Rot. Bonds2

About 8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one

8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one (PubChem CID 162059222) has the molecular formula C26H20BBrN6O4 and a molecular weight of 571.20 g/mol. Its IUPAC name is 8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one
PubChem CID162059222
Molecular FormulaC26H20BBrN6O4
Molecular Weight571.20 g/mol
Exact Mass570.08
IUPAC Name8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one
SMILESO=c1ccc2nccc(-c3cccnc3)c2[nH]1.O=c1ccc2nccc(Br)c2[nH]1.OB(O)c1cccnc1
InChIInChI=1S/C13H9N3O.C8H5BrN2O.C5H6BNO2/c17-12-4-3-11-13(16-12)10(5-7-15-11)9-2-1-6-14-8-9;9-5-3-4-10-6-1-2-7(12)11-8(5)6;8-6(9)5-2-1-3-7-4-5/h1-8H,(H,16,17);1-4H,(H,11,12);1-4,8-9H
InChIKeyYZPHGVIAQAOECF-UHFFFAOYSA-N
XLogP2.43
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.20
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[2-[4-[(5-Bromo-3-pyridinyl)methylamino]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 44193991
1-[2-[4-[(6-Bromo-3-pyridinyl)methylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 44194468
N-[1-(5''-Bromo-[2,2';4',3'']terpyridin-6'-yl)-1-methyl-ethyl]-acetamide
CID 68733910
4-Bromo-2,6-pyridinedicarboxylic acid bis[(quinolin-3-yl)amide]
CID 69494964
1-[2-[4-[(5-Ethyl-2-pyridinyl)methylamino]piperidin-1-yl]ethyl]-7-methyl-1,5-naphthyridin-2-one
CID 158069396
7-(1-amino-3-iminoprop-1-en-2-yl)-1H-1,5-naphthyridin-2-one;7-bromo-1H-1,5-naphthyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole
CID 160008745
8-bromo-1H-1,5-naphthyridin-2-one;2,8-dibromo-1,5-naphthyridine
CID 160750416
7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one
CID 160961904
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
(3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid
CID 162221359
1-(7-bromo-1,5-naphthyridin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133482515

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one?
The IUPAC name of 8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one (CID 162059222) is 8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one.
What is the SMILES notation for 8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one?
The canonical SMILES for 8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one is O=c1ccc2nccc(-c3cccnc3)c2[nH]1.O=c1ccc2nccc(Br)c2[nH]1.OB(O)c1cccnc1.
What is the InChIKey of 8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one?
The InChIKey is YZPHGVIAQAOECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O.C8H5BrN2O.C5H6BNO2/c17-12-4-3-11-13(16-12)10(5-7-15-11)9-2-1-6-14-8-9;9-5-3-4-10-6-1-2-7(12)11-8(5)6;8-6(9)5-2-1-3-7-4-5/h1-8H,(H,16,17);1-4H,(H,11,12);1-4,8-9H.
What are the key properties of 8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one?
8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one has a molecular weight of 571.20 g/mol, XLogP of 2.43, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one is sourced from PubChem (CID 162059222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).