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

C46H32BBrN6O4 — CID 161052852

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

6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;quinolin-6-ylboronic acid (PubChem CID 161052852) 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-4-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;quinolin-6-ylboronic acid.

Molecular Properties

• Compound Name: 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;quinolin-6-ylboronic acid
• PubChem CID: 161052852
• Molecular Formula: C46H32BBrN6O4
• Molecular Weight: 823.52 g/mol
• Exact Mass: 822.18
• IUPAC Name: 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;quinolin-6-ylboronic acid
• SMILES: O=c1cc[nH]c2nc(-c3ccccc3)c(-c3ccc4ncccc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1ccc2ncccc2c1
• InChI: InChI=1S/C23H15N3O.C14H9BrN2O.C9H8BNO2/c27-21-10-12-25-23-19(21)14-18(22(26-23)15-5-2-1-3-6-15)16-8-9-20-17(13-16)7-4-11-24-20;15-11-8-10-12(18)6-7-16-14(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
• InChIKey: UCJDCBMTCUSCLV-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 157.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.52
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;quinolin-6-ylboronic acid?

The IUPAC name of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;quinolin-6-ylboronic acid (CID 161052852) is 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;quinolin-6-ylboronic acid.

What is the SMILES notation for 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;quinolin-6-ylboronic acid?

The canonical SMILES for 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;quinolin-6-ylboronic acid is O=c1cc[nH]c2nc(-c3ccccc3)c(-c3ccc4ncccc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1ccc2ncccc2c1.

What is the InChIKey of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;quinolin-6-ylboronic acid?

The InChIKey is UCJDCBMTCUSCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O.C14H9BrN2O.C9H8BNO2/c27-21-10-12-25-23-19(21)14-18(22(26-23)15-5-2-1-3-6-15)16-8-9-20-17(13-16)7-4-11-24-20;15-11-8-10-12(18)6-7-16-14(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-4-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;quinolin-6-ylboronic acid?

6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-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-4-one;7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;quinolin-6-ylboronic acid is sourced from PubChem (CID 161052852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).