7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one

C32H30BBrN4O4 — CID 160961904

IUPAC7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one
SMILESCc1ccc(-c2cnc3ccc(=O)[nH]c3c2)cc1C.Cc1ccc(B(O)O)cc1C.O=c1ccc2ncc(Br)cc2[nH]1
InChIInChI=1S/C16H14N2O.C8H11BO2.C8H5BrN2O/c1-10-3-4-12(7-11(10)2)13-8-15-14(17-9-13)5-6-16(19)18-15;1-6-3-4-8(9(10)11)5-7(6)2;9-5-3-7-6(10-4-5)1-2-8(12)11-7/h3-9H,1-2H3,(H,18,19);3-5,10-11H,1-2H3;1-4H,(H,11,12)
InChIKeySXCODBHWGDDROU-UHFFFAOYSA-N
MW625.33 g/mol
LogP4.88
Rot. Bonds2

About 7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one

7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one (PubChem CID 160961904) has the molecular formula C32H30BBrN4O4 and a molecular weight of 625.33 g/mol. Its IUPAC name is 7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one
PubChem CID160961904
Molecular FormulaC32H30BBrN4O4
Molecular Weight625.33 g/mol
Exact Mass624.15
IUPAC Name7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one
SMILESCc1ccc(-c2cnc3ccc(=O)[nH]c3c2)cc1C.Cc1ccc(B(O)O)cc1C.O=c1ccc2ncc(Br)cc2[nH]1
InChIInChI=1S/C16H14N2O.C8H11BO2.C8H5BrN2O/c1-10-3-4-12(7-11(10)2)13-8-15-14(17-9-13)5-6-16(19)18-15;1-6-3-4-8(9(10)11)5-7(6)2;9-5-3-7-6(10-4-5)1-2-8(12)11-7/h3-9H,1-2H3,(H,18,19);3-5,10-11H,1-2H3;1-4H,(H,11,12)
InChIKeySXCODBHWGDDROU-UHFFFAOYSA-N
XLogP4.88
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.33
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one?
The IUPAC name of 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) is 7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one.
What is the SMILES notation for 7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one?
The canonical SMILES for 7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one is Cc1ccc(-c2cnc3ccc(=O)[nH]c3c2)cc1C.Cc1ccc(B(O)O)cc1C.O=c1ccc2ncc(Br)cc2[nH]1.
What is the InChIKey of 7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one?
The InChIKey is SXCODBHWGDDROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O.C8H11BO2.C8H5BrN2O/c1-10-3-4-12(7-11(10)2)13-8-15-14(17-9-13)5-6-16(19)18-15;1-6-3-4-8(9(10)11)5-7(6)2;9-5-3-7-6(10-4-5)1-2-8(12)11-7/h3-9H,1-2H3,(H,18,19);3-5,10-11H,1-2H3;1-4H,(H,11,12).
What are the key properties of 7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one?
7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one has a molecular weight of 625.33 g/mol, XLogP of 4.88, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one is sourced from PubChem (CID 160961904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).