3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C64H59B3Br2N10O8 — CID 159267648

IUPAC3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cnc2ncccc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=c1cc[nH]c2nc(-c3ccccc3)c(-c3cnc4ncccc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1cnc2ncccc2c1
InChIInChI=1S/C22H14N4O.C14H9BrN2O.C12H24B2O4.C8H7BN2O2.C8H5BrN2/c27-19-8-10-24-22-18(19)12-17(20(26-22)14-5-2-1-3-6-14)16-11-15-7-4-9-23-21(15)25-13-16;15-11-8-10-12(18)6-7-16-14(10)17-13(11)9-4-2-1-3-5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-9(13)7-4-6-2-1-3-10-8(6)11-5-7;9-7-4-6-2-1-3-10-8(6)11-5-7/h1-13H,(H,24,26,27);1-8H,(H,16,17,18);1-8H3;1-5,12-13H;1-5H
InChIKeyKXHQMEYWOGLOCB-UHFFFAOYSA-N
MW1288.48 g/mol
LogP11.50
Rot. Bonds5

About 3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159267648) has the molecular formula C64H59B3Br2N10O8 and a molecular weight of 1288.48 g/mol. Its IUPAC name is 3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159267648
Molecular FormulaC64H59B3Br2N10O8
Molecular Weight1288.48 g/mol
Exact Mass1286.32
IUPAC Name3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cnc2ncccc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=c1cc[nH]c2nc(-c3ccccc3)c(-c3cnc4ncccc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1cnc2ncccc2c1
InChIInChI=1S/C22H14N4O.C14H9BrN2O.C12H24B2O4.C8H7BN2O2.C8H5BrN2/c27-19-8-10-24-22-18(19)12-17(20(26-22)14-5-2-1-3-6-14)16-11-15-7-4-9-23-21(15)25-13-16;15-11-8-10-12(18)6-7-16-14(10)17-13(11)9-4-2-1-3-5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-9(13)7-4-6-2-1-3-10-8(6)11-5-7;9-7-4-6-2-1-3-10-8(6)11-5-7/h1-13H,(H,24,26,27);1-8H,(H,16,17,18);1-8H3;1-5,12-13H;1-5H
InChIKeyKXHQMEYWOGLOCB-UHFFFAOYSA-N
XLogP11.50
TPSA246.22 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.48
LogP ≤ 511.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
CID 161411118
6-(5-acetyl-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-(5-bromo-3-pyridinyl)ethanone;tert-butyl 6-(5-acetyl-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1-[5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone
CID 157877659
N-[5-acetyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]propanamide;N-[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]propanamide;oxopalladium
CID 157995523
6-bromo-8-methylquinoline;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;6-(8-methylquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158582585
6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;5-bromopyridine-3-carboxamide;6-(5-carbamoyl-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159547756
N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide
CID 160409661
6-bromo-1-methyl-7-phenyl-1,8-naphthyridin-4-one;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1-methyl-7-phenyl-6-quinolin-6-yl-1,8-naphthyridin-4-one;quinolin-6-ylboronic acid
CID 160541991
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
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
2-Amino-5-bromopyridine-3-carbaldehyde;6-bromo-2-(4-bromophenyl)-1,8-naphthyridine;1-(4-bromophenyl)ethanone
CID 161142602
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
(2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperidin-1-yl)-2-pyridinyl]methanone;(2-amino-5-ethenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-5-phenyl-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(2R,5S)-2,5-dimethylpiperidin-1-yl]-2-pyridinyl]methanone
CID 161818031

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159267648) is 3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cnc2ncccc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=c1cc[nH]c2nc(-c3ccccc3)c(-c3cnc4ncccc4c3)cc12.O=c1cc[nH]c2nc(-c3ccccc3)c(Br)cc12.OB(O)c1cnc2ncccc2c1.
What is the InChIKey of 3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is KXHQMEYWOGLOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O.C14H9BrN2O.C12H24B2O4.C8H7BN2O2.C8H5BrN2/c27-19-8-10-24-22-18(19)12-17(20(26-22)14-5-2-1-3-6-14)16-11-15-7-4-9-23-21(15)25-13-16;15-11-8-10-12(18)6-7-16-14(10)17-13(11)9-4-2-1-3-5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-9(13)7-4-6-2-1-3-10-8(6)11-5-7;9-7-4-6-2-1-3-10-8(6)11-5-7/h1-13H,(H,24,26,27);1-8H,(H,16,17,18);1-8H3;1-5,12-13H;1-5H.
What are the key properties of 3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1288.48 g/mol, XLogP of 11.50, 5 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,8-naphthyridine;6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one;1,8-naphthyridin-3-ylboronic acid;6-(1,8-naphthyridin-3-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159267648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).