6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid

C46H32BBrN6O4 — CID 157240495

IUPAC6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid
SMILESO=c1ccc2cc(-c3ccc4ncccc4c3)c(-c3ccccc3)nc2[nH]1.O=c1ccc2cc(Br)c(-c3ccccc3)nc2[nH]1.OB(O)c1ccc2ncccc2c1
InChIInChI=1S/C23H15N3O.C14H9BrN2O.C9H8BNO2/c27-21-11-9-18-14-19(16-8-10-20-17(13-16)7-4-12-24-20)22(26-23(18)25-21)15-5-2-1-3-6-15;15-11-8-10-6-7-12(18)16-14(10)17-13(11)9-4-2-1-3-5-9;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-14H,(H,25,26,27);1-8H,(H,16,17,18);1-6,12-13H
InChIKeyAVDQKOSCVGLPKG-UHFFFAOYSA-N
MW823.52 g/mol
LogP8.07
Rot. Bonds4

About 6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid

6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid (PubChem CID 157240495) has the molecular formula C46H32BBrN6O4 and a molecular weight of 823.52 g/mol. Its IUPAC name is 6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid.

Molecular Properties

Compound Name6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid
PubChem CID157240495
Molecular FormulaC46H32BBrN6O4
Molecular Weight823.52 g/mol
Exact Mass822.18
IUPAC Name6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid
SMILESO=c1ccc2cc(-c3ccc4ncccc4c3)c(-c3ccccc3)nc2[nH]1.O=c1ccc2cc(Br)c(-c3ccccc3)nc2[nH]1.OB(O)c1ccc2ncccc2c1
InChIInChI=1S/C23H15N3O.C14H9BrN2O.C9H8BNO2/c27-21-11-9-18-14-19(16-8-10-20-17(13-16)7-4-12-24-20)22(26-23(18)25-21)15-5-2-1-3-6-15;15-11-8-10-6-7-12(18)16-14(10)17-13(11)9-4-2-1-3-5-9;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-14H,(H,25,26,27);1-8H,(H,16,17,18);1-6,12-13H
InChIKeyAVDQKOSCVGLPKG-UHFFFAOYSA-N
XLogP8.07
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.52
LogP ≤ 58.07
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-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(4-pyridin-4-ylquinolin-6-yl)-2-pyridinyl]acetamide
CID 59859940
N-[4-methyl-5-(4-pyridin-4-ylquinolin-6-yl)-2-pyridinyl]acetamide
CID 59859982
1,4-Dihydro-7-[4-(4-pyridinyl)-6-quinolinyl]-pyrido[2,3-b]pyrazine-2,3-dione
CID 59860032
6-(4-pyridin-4-ylquinolin-6-yl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 59860102
6-(4-pyridin-4-ylquinolin-6-yl)-1H-1,8-naphthyridin-2-one
CID 59860116
N-[5-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]acetamide
CID 69016554
7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one
CID 137423260
6-quinolin-6-yl-1H-1,8-naphthyridin-2-one
CID 137424823
6-(4-methylquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one
CID 137437986
7-phenyl-3-pyridin-4-yl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one
CID 137438006
3-[(4-methylpiperazin-1-yl)methylamino]-7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one
CID 137438025
3-(6-oxo-1H-pyridin-2-yl)-7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one
CID 137438036

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid?
The IUPAC name of 6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid (CID 157240495) is 6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid.
What is the SMILES notation for 6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid?
The canonical SMILES for 6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid is O=c1ccc2cc(-c3ccc4ncccc4c3)c(-c3ccccc3)nc2[nH]1.O=c1ccc2cc(Br)c(-c3ccccc3)nc2[nH]1.OB(O)c1ccc2ncccc2c1.
What is the InChIKey of 6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid?
The InChIKey is AVDQKOSCVGLPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O.C14H9BrN2O.C9H8BNO2/c27-21-11-9-18-14-19(16-8-10-20-17(13-16)7-4-12-24-20)22(26-23(18)25-21)15-5-2-1-3-6-15;15-11-8-10-6-7-12(18)16-14(10)17-13(11)9-4-2-1-3-5-9;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-14H,(H,25,26,27);1-8H,(H,16,17,18);1-6,12-13H.
What are the key properties of 6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid?
6-bromo-7-phenyl-1H-1,8-naphthyridin-2-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid has a molecular weight of 823.52 g/mol, XLogP of 8.07, 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-quinolin-6-yl-1H-1,8-naphthyridin-2-one;quinolin-6-ylboronic acid is sourced from PubChem (CID 157240495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).