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

C46H51BrF6N12O4 — CID 163592841

IUPAC7-(bromomethyl)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCCc1nc2ccc(CBr)c(F)c2[nH]c1=O.CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C(F)F)CC3)c(F)c2[nH]c1=O.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1
InChIInChI=1S/C23H25F3N6O2.C12H16F2N4O.C11H10BrFN2O/c1-3-14-23(34)30-19-15(28-14)5-4-13(18(19)24)12-31-8-10-32(11-9-31)17-7-6-16(22(33)27-2)29-20(17)21(25)26;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18;1-2-7-11(16)15-10-8(14-7)4-3-6(5-12)9(10)13/h4-7,21H,3,8-12H2,1-2H3,(H,27,33)(H,30,34);2-3,11,16H,4-7H2,1H3,(H,15,19);3-4H,2,5H2,1H3,(H,15,16)
InChIKeyGQXWBQKLCUGOPS-UHFFFAOYSA-N
MW1029.89 g/mol
LogP5.95
Rot. Bonds11

About 7-(bromomethyl)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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 163592841) has the molecular formula C46H51BrF6N12O4 and a molecular weight of 1029.89 g/mol. Its IUPAC name is 7-(bromomethyl)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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 CID163592841
Molecular FormulaC46H51BrF6N12O4
Molecular Weight1029.89 g/mol
Exact Mass1028.32
IUPAC Name7-(bromomethyl)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCCc1nc2ccc(CBr)c(F)c2[nH]c1=O.CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C(F)F)CC3)c(F)c2[nH]c1=O.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1
InChIInChI=1S/C23H25F3N6O2.C12H16F2N4O.C11H10BrFN2O/c1-3-14-23(34)30-19-15(28-14)5-4-13(18(19)24)12-31-8-10-32(11-9-31)17-7-6-16(22(33)27-2)29-20(17)21(25)26;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18;1-2-7-11(16)15-10-8(14-7)4-3-6(5-12)9(10)13/h4-7,21H,3,8-12H2,1-2H3,(H,27,33)(H,30,34);2-3,11,16H,4-7H2,1H3,(H,15,19);3-4H,2,5H2,1H3,(H,15,16)
InChIKeyGQXWBQKLCUGOPS-UHFFFAOYSA-N
XLogP5.95
TPSA197.23 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.89
LogP ≤ 55.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7-(bromomethyl)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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

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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)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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 163592841) is 7-(bromomethyl)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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 CCc1nc2ccc(CBr)c(F)c2[nH]c1=O.CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C(F)F)CC3)c(F)c2[nH]c1=O.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1.
What is the InChIKey of 7-(bromomethyl)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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 GQXWBQKLCUGOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O2.C12H16F2N4O.C11H10BrFN2O/c1-3-14-23(34)30-19-15(28-14)5-4-13(18(19)24)12-31-8-10-32(11-9-31)17-7-6-16(22(33)27-2)29-20(17)21(25)26;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18;1-2-7-11(16)15-10-8(14-7)4-3-6(5-12)9(10)13/h4-7,21H,3,8-12H2,1-2H3,(H,27,33)(H,30,34);2-3,11,16H,4-7H2,1H3,(H,15,19);3-4H,2,5H2,1H3,(H,15,16).
What are the key properties of 7-(bromomethyl)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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 1029.89 g/mol, XLogP of 5.95, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-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 163592841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).