7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide

C44H47BrF6N12O4 — CID 163591136

IUPAC7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1.Cc1nc2ccc(CBr)c(F)c2[nH]c1=O
InChIInChI=1S/C22H23F3N6O2.C12H16F2N4O.C10H8BrFN2O/c1-12-21(32)29-18-14(27-12)4-3-13(17(18)23)11-30-7-9-31(10-8-30)16-6-5-15(22(33)26-2)28-19(16)20(24)25;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18;1-5-10(15)14-9-7(13-5)3-2-6(4-11)8(9)12/h3-6,20H,7-11H2,1-2H3,(H,26,33)(H,29,32);2-3,11,16H,4-7H2,1H3,(H,15,19);2-3H,4H2,1H3,(H,14,15)
InChIKeyGPQAUQRAXGBCML-UHFFFAOYSA-N
MW1001.83 g/mol
LogP5.44
Rot. Bonds9

About 7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide

7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide (PubChem CID 163591136) has the molecular formula C44H47BrF6N12O4 and a molecular weight of 1001.83 g/mol. Its IUPAC name is 7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
PubChem CID163591136
Molecular FormulaC44H47BrF6N12O4
Molecular Weight1001.83 g/mol
Exact Mass1000.29
IUPAC Name7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1.Cc1nc2ccc(CBr)c(F)c2[nH]c1=O
InChIInChI=1S/C22H23F3N6O2.C12H16F2N4O.C10H8BrFN2O/c1-12-21(32)29-18-14(27-12)4-3-13(17(18)23)11-30-7-9-31(10-8-30)16-6-5-15(22(33)26-2)28-19(16)20(24)25;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18;1-5-10(15)14-9-7(13-5)3-2-6(4-11)8(9)12/h3-6,20H,7-11H2,1-2H3,(H,26,33)(H,29,32);2-3,11,16H,4-7H2,1H3,(H,15,19);2-3H,4H2,1H3,(H,14,15)
InChIKeyGPQAUQRAXGBCML-UHFFFAOYSA-N
XLogP5.44
TPSA197.23 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.83
LogP ≤ 55.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide 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

Azd9574
CID 162524593
2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazino)ethyl]quinoxaline-6-carboxamide
CID 22588034
2,3-diethyl-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]quinoxaline-6-carboxamide
CID 16274458
2,3-diethyl-N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}quinoxaline-6-carboxamide
CID 22588081
2,3-diethyl-N-{3-[4-(2-fluorophenyl)piperazin-1-yl]propyl}quinoxaline-6-carboxamide
CID 22588078
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N,2,3-triethylquinoxaline-6-carboxamide
CID 25162581
6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169110545
N-cyclopropyl-6-fluoro-5-[4-[(8-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169110693
2,3-diethyl-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylquinoxaline-6-carboxamide
CID 25163616
US20250082630, Example 21
CID 162524421
US20250082630, Example 31
CID 162524424
US20250082630, Example 26
CID 162524426

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The IUPAC name of 7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide (CID 163591136) is 7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide.
What is the SMILES notation for 7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The canonical SMILES for 7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1.Cc1nc2ccc(CBr)c(F)c2[nH]c1=O.
What is the InChIKey of 7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The InChIKey is GPQAUQRAXGBCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2.C12H16F2N4O.C10H8BrFN2O/c1-12-21(32)29-18-14(27-12)4-3-13(17(18)23)11-30-7-9-31(10-8-30)16-6-5-15(22(33)26-2)28-19(16)20(24)25;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18;1-5-10(15)14-9-7(13-5)3-2-6(4-11)8(9)12/h3-6,20H,7-11H2,1-2H3,(H,26,33)(H,29,32);2-3,11,16H,4-7H2,1H3,(H,15,19);2-3H,4H2,1H3,(H,14,15).
What are the key properties of 7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide has a molecular weight of 1001.83 g/mol, XLogP of 5.44, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 163591136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).