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

C46H32BBrN6O4 — CID 161345884

IUPAC6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one
SMILESO=c1cc[nH]c2nc(-c3ccccc3)c(-c3ccc4cnccc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1ccc2cnccc2c1
InChIInChI=1S/C23H15N3O.C14H9BrN2O.C9H8BNO2/c27-21-9-11-25-23-20(21)13-19(22(26-23)15-4-2-1-3-5-15)17-6-7-18-14-24-10-8-16(18)12-17;15-11-8-10-12(18)6-7-16-14(10)17-13(11)9-4-2-1-3-5-9;12-10(13)9-2-1-8-6-11-4-3-7(8)5-9/h1-14H,(H,25,26,27);1-8H,(H,16,17,18);1-6,12-13H
InChIKeyVNGYVCHGNTXGQV-UHFFFAOYSA-N
MW823.52 g/mol
LogP8.07
Rot. Bonds4

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

6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one (PubChem CID 161345884) 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;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one
PubChem CID161345884
Molecular FormulaC46H32BBrN6O4
Molecular Weight823.52 g/mol
Exact Mass822.18
IUPAC Name6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one
SMILESO=c1cc[nH]c2nc(-c3ccccc3)c(-c3ccc4cnccc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1ccc2cnccc2c1
InChIInChI=1S/C23H15N3O.C14H9BrN2O.C9H8BNO2/c27-21-9-11-25-23-20(21)13-19(22(26-23)15-4-2-1-3-5-15)17-6-7-18-14-24-10-8-16(18)12-17;15-11-8-10-12(18)6-7-16-14(10)17-13(11)9-4-2-1-3-5-9;12-10(13)9-2-1-8-6-11-4-3-7(8)5-9/h1-14H,(H,25,26,27);1-8H,(H,16,17,18);1-6,12-13H
InChIKeyVNGYVCHGNTXGQV-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-4-one;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one with MolForge

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Related Compounds

5-[8-Phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide
CID 86296857
6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one
CID 137423274
7-phenyl-3-pyridin-2-yl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one
CID 137438090
7-phenyl-3-pyridin-4-yl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one
CID 137438268
3-bromo-7-phenyl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one
CID 137438730
1-Amino-3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-6-(6-methyl-3-pyridinyl)isoquinoline-4-carboxamide;3-(5-amino-5-oxopent-1-en-3-yn-2-yl)-1-(ethylamino)-6-(3-methylcyclopenta-1,4-dien-1-yl)isoquinoline-4-carboxamide;2-methylpyridine
CID 145475429
2-[6-[6-(Methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147370274
7-[3-[6-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)quinolin-3-yl]phenyl]-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one
CID 155170895
5-methyl-6-[3-[3-(7-methyl-5-oxo-3-quinolin-6-yl-8H-1,8-naphthyridin-2-yl)phenyl]quinolin-6-yl]-7-phenyl-1H-1,8-naphthyridin-4-one
CID 155170905
1-methyl-7-[3-[6-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)isoquinolin-3-yl]phenyl]-6-quinolin-6-yl-1,8-naphthyridin-4-one
CID 155170948
7-[3-[5-methyl-6-(5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl)quinolin-3-yl]cyclohexyl]-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one
CID 155170957
6-isoquinolin-6-yl-7-phenyl-2,3-didehydro-1H-1,8-naphthyridin-4-one
CID 155170969

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one?
The IUPAC name of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one (CID 161345884) is 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one is O=c1cc[nH]c2nc(-c3ccccc3)c(-c3ccc4cnccc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1ccc2cnccc2c1.
What is the InChIKey of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one?
The InChIKey is VNGYVCHGNTXGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O.C14H9BrN2O.C9H8BNO2/c27-21-9-11-25-23-20(21)13-19(22(26-23)15-4-2-1-3-5-15)17-6-7-18-14-24-10-8-16(18)12-17;15-11-8-10-12(18)6-7-16-14(10)17-13(11)9-4-2-1-3-5-9;12-10(13)9-2-1-8-6-11-4-3-7(8)5-9/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;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one?
6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one 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;isoquinolin-6-ylboronic acid;6-isoquinolin-6-yl-7-phenyl-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 161345884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).