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

C44H30BBrN8O4 — CID 160994825

IUPAC6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid
SMILESO=c1cc[nH]c2nc(-c3ccccc3)c(-c3ccc4ncncc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1ccc2ncncc2c1
InChIInChI=1S/C22H14N4O.C14H9BrN2O.C8H7BN2O2/c27-20-8-9-24-22-18(20)11-17(21(26-22)14-4-2-1-3-5-14)15-6-7-19-16(10-15)12-23-13-25-19;15-11-8-10-12(18)6-7-16-14(10)17-13(11)9-4-2-1-3-5-9;12-9(13)7-1-2-8-6(3-7)4-10-5-11-8/h1-13H,(H,24,26,27);1-8H,(H,16,17,18);1-5,12-13H
InChIKeyTVCHARBFAYGKHN-UHFFFAOYSA-N
MW825.49 g/mol
LogP6.86
Rot. Bonds4

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

6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid (PubChem CID 160994825) has the molecular formula C44H30BBrN8O4 and a molecular weight of 825.49 g/mol. Its IUPAC name is 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid.

Molecular Properties

Compound Name6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid
PubChem CID160994825
Molecular FormulaC44H30BBrN8O4
Molecular Weight825.49 g/mol
Exact Mass824.17
IUPAC Name6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid
SMILESO=c1cc[nH]c2nc(-c3ccccc3)c(-c3ccc4ncncc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1ccc2ncncc2c1
InChIInChI=1S/C22H14N4O.C14H9BrN2O.C8H7BN2O2/c27-20-8-9-24-22-18(20)11-17(21(26-22)14-4-2-1-3-5-14)15-6-7-19-16(10-15)12-23-13-25-19;15-11-8-10-12(18)6-7-16-14(10)17-13(11)9-4-2-1-3-5-9;12-9(13)7-1-2-8-6(3-7)4-10-5-11-8/h1-13H,(H,24,26,27);1-8H,(H,16,17,18);1-5,12-13H
InChIKeyTVCHARBFAYGKHN-UHFFFAOYSA-N
XLogP6.86
TPSA183.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.49
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid with MolForge

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Related Compounds

2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830214
5-[3-(Cyclopropanecarbonyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]pyrimidine-2-carbonitrile
CID 68298679
US10308615, Example 104
CID 134539262
3-bromo-2-(methylamino)-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 169842663
4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide
CID 175467773
4-(3-bromo-2-fluoroanilino)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]quinazoline-6-carboxamide
CID 175467774
5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide
CID 5087168
1-[4-(Benzylamino)-2-pyridin-4-ylquinazolin-6-yl]ethanone
CID 19919035
1-[4-(Benzylamino)-2-pyridin-3-ylquinazolin-6-yl]ethanone
CID 19919049
2-[6-[(2-Amino-6-methylpyrimidin-4-yl)amino]-3-pyridinyl]-1-[4-(quinolin-4-ylamino)phenyl]ethanone
CID 57655193
1-[6-Bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone
CID 66715356
5-[3-Acetyl-4-[4-(methylaminomethyl)anilino]quinolin-6-yl]pyrimidine-2-carbonitrile
CID 68091772

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid?
The IUPAC name of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid (CID 160994825) is 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid.
What is the SMILES notation for 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid?
The canonical SMILES for 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid is O=c1cc[nH]c2nc(-c3ccccc3)c(-c3ccc4ncncc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1ccc2ncncc2c1.
What is the InChIKey of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid?
The InChIKey is TVCHARBFAYGKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O.C14H9BrN2O.C8H7BN2O2/c27-20-8-9-24-22-18(20)11-17(21(26-22)14-4-2-1-3-5-14)15-6-7-19-16(10-15)12-23-13-25-19;15-11-8-10-12(18)6-7-16-14(10)17-13(11)9-4-2-1-3-5-9;12-9(13)7-1-2-8-6(3-7)4-10-5-11-8/h1-13H,(H,24,26,27);1-8H,(H,16,17,18);1-5,12-13H.
What are the key properties of 6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid?
6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;7-phenyl-6-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid has a molecular weight of 825.49 g/mol, XLogP of 6.86, 4 rotatable bonds, 4 hydrogen bond donors, and 10 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-quinazolin-6-yl-1H-1,8-naphthyridin-4-one;quinazolin-6-ylboronic acid is sourced from PubChem (CID 160994825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).