5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane

C80H60BBr2F3N14O6 — CID 159833290

IUPAC5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane
SMILESBrc1cccc2cnccc12.C.CCOC(C)=O.Nc1nccc2c(-c3cc(-c4ccccc4F)nc4nccnc34)cccc12.OB(O)c1cc(-c2ccccc2F)nc2nccnc12.[O-][n+]1ccc2c(-c3cc(-c4ccccc4F)nc4nccnc34)cccc2c1.[O-][n+]1ccc2c(Br)cccc2c1
InChIInChI=1S/C22H14FN5.C22H13FN4O.C13H9BFN3O2.C9H6BrNO.C9H6BrN.C4H8O2.CH4/c23-18-7-2-1-4-16(18)19-12-17(20-22(28-19)27-11-10-25-20)13-5-3-6-15-14(13)8-9-26-21(15)24;23-19-7-2-1-5-17(19)20-12-18(21-22(26-20)25-10-9-24-21)16-6-3-4-14-13-27(28)11-8-15(14)16;15-10-4-2-1-3-8(10)11-7-9(14(19)20)12-13(18-11)17-6-5-16-12;10-9-3-1-2-7-6-11(12)5-4-8(7)9;10-9-3-1-2-7-6-11-5-4-8(7)9;1-3-6-4(2)5;/h1-12H,(H2,24,26);1-13H;1-7,19-20H;1-6H;1-6H;3H2,1-2H3;1H4
InChIKeyNNSOJUAEOXIDRH-UHFFFAOYSA-N
MW1541.07 g/mol
LogP15.86
Rot. Bonds7

About 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane

5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane (PubChem CID 159833290) has the molecular formula C80H60BBr2F3N14O6 and a molecular weight of 1541.07 g/mol. Its IUPAC name is 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane.

Molecular Properties

Compound Name5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane
PubChem CID159833290
Molecular FormulaC80H60BBr2F3N14O6
Molecular Weight1541.07 g/mol
Exact Mass1538.32
IUPAC Name5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane
SMILESBrc1cccc2cnccc12.C.CCOC(C)=O.Nc1nccc2c(-c3cc(-c4ccccc4F)nc4nccnc34)cccc12.OB(O)c1cc(-c2ccccc2F)nc2nccnc12.[O-][n+]1ccc2c(-c3cc(-c4ccccc4F)nc4nccnc34)cccc2c1.[O-][n+]1ccc2c(Br)cccc2c1
InChIInChI=1S/C22H14FN5.C22H13FN4O.C13H9BFN3O2.C9H6BrNO.C9H6BrN.C4H8O2.CH4/c23-18-7-2-1-4-16(18)19-12-17(20-22(28-19)27-11-10-25-20)13-5-3-6-15-14(13)8-9-26-21(15)24;23-19-7-2-1-5-17(19)20-12-18(21-22(26-20)25-10-9-24-21)16-6-3-4-14-13-27(28)11-8-15(14)16;15-10-4-2-1-3-8(10)11-7-9(14(19)20)12-13(18-11)17-6-5-16-12;10-9-3-1-2-7-6-11(12)5-4-8(7)9;10-9-3-1-2-7-6-11-5-4-8(7)9;1-3-6-4(2)5;/h1-12H,(H2,24,26);1-13H;1-7,19-20H;1-6H;1-6H;3H2,1-2H3;1H4
InChIKeyNNSOJUAEOXIDRH-UHFFFAOYSA-N
XLogP15.86
TPSA288.45 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.07
LogP ≤ 515.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1-Aminoisoquinolin-5-yl)-7-(2-fluorophenyl)-1,8-naphthyridin-2-amine;ethaneperoxoic acid;2-(2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine;7-(2-fluorophenyl)-1-oxido-5-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridin-1-ium
CID 157603659
acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine
CID 158273782
4-Bromo-2,7-naphthyridine;5-bromo-2-oxido-2,7-naphthyridin-2-ium;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-amine;2-(2-fluorophenyl)-4-(7-oxido-2,7-naphthyridin-7-ium-4-yl)-1,8-naphthyridine
CID 158608696
N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methane;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate
CID 160317626
5-Bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine
CID 161094400
N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate
CID 161159614
5-Bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-1-amine;2-(5-chloro-2-fluorophenyl)-4-(2-oxidoisoquinolin-2-ium-5-yl)-1,8-naphthyridine
CID 162052423
N'-[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine;deuterio(fluoro)methane;(3-fluorophenyl)boronic acid;N'-[7-[3-(3-fluorophenyl)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;methyl N-[3-[[7-(3-bromophenyl)-1,6-naphthyridin-5-yl]amino]propyl]carbamate
CID 162091074

Frequently Asked Questions

What is the IUPAC name of 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane?
The IUPAC name of 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane (CID 159833290) is 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane.
What is the SMILES notation for 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane?
The canonical SMILES for 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane is Brc1cccc2cnccc12.C.CCOC(C)=O.Nc1nccc2c(-c3cc(-c4ccccc4F)nc4nccnc34)cccc12.OB(O)c1cc(-c2ccccc2F)nc2nccnc12.[O-][n+]1ccc2c(-c3cc(-c4ccccc4F)nc4nccnc34)cccc2c1.[O-][n+]1ccc2c(Br)cccc2c1.
What is the InChIKey of 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane?
The InChIKey is NNSOJUAEOXIDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5.C22H13FN4O.C13H9BFN3O2.C9H6BrNO.C9H6BrN.C4H8O2.CH4/c23-18-7-2-1-4-16(18)19-12-17(20-22(28-19)27-11-10-25-20)13-5-3-6-15-14(13)8-9-26-21(15)24;23-19-7-2-1-5-17(19)20-12-18(21-22(26-20)25-10-9-24-21)16-6-3-4-14-13-27(28)11-8-15(14)16;15-10-4-2-1-3-8(10)11-7-9(14(19)20)12-13(18-11)17-6-5-16-12;10-9-3-1-2-7-6-11(12)5-4-8(7)9;10-9-3-1-2-7-6-11-5-4-8(7)9;1-3-6-4(2)5;/h1-12H,(H2,24,26);1-13H;1-7,19-20H;1-6H;1-6H;3H2,1-2H3;1H4.
What are the key properties of 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane?
5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane has a molecular weight of 1541.07 g/mol, XLogP of 15.86, 7 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;ethyl acetate;6-(2-fluorophenyl)-8-(2-oxidoisoquinolin-2-ium-5-yl)pyrido[2,3-b]pyrazine;[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]boronic acid;5-[6-(2-fluorophenyl)pyrido[2,3-b]pyrazin-8-yl]isoquinolin-1-amine;methane is sourced from PubChem (CID 159833290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).