6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide

C49H56BrF2N11O4 — CID 163765513

About 6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide

6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide (PubChem CID 163765513) has the molecular formula C49H56BrF2N11O4 and a molecular weight of 980.96 g/mol. Its IUPAC name is 6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide
• PubChem CID: 163765513
• Molecular Formula: C49H56BrF2N11O4
• Molecular Weight: 980.96 g/mol
• Exact Mass: 979.37
• IUPAC Name: 6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C5CC5)c(=O)[nH]c4c3F)CC2)c(C)n1.CNC(=O)c1ccc(N2CCNCC2)c(C)n1.O=C1Cc2c(ccc(CBr)c2F)N=C1C1CC1
• InChI: InChI=1S/C24H27FN6O2.C13H11BrFNO.C12H18N4O/c1-14-19(8-7-18(27-14)23(32)26-2)31-11-9-30(10-12-31)13-16-5-6-17-22(20(16)25)29-24(33)21(28-17)15-3-4-15;14-6-8-3-4-10-9(12(8)15)5-11(17)13(16-10)7-1-2-7;1-9-11(16-7-5-14-6-8-16)4-3-10(15-9)12(17)13-2/h5-8,15H,3-4,9-13H2,1-2H3,(H,26,32)(H,29,33);3-4,7H,1-2,5-6H2;3-4,14H,5-8H2,1-2H3,(H,13,17)
• InChIKey: MBXOTFUYCAULEM-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 180.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.96
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide?

The IUPAC name of 6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide (CID 163765513) is 6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide.

What is the SMILES notation for 6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide?

The canonical SMILES for 6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C5CC5)c(=O)[nH]c4c3F)CC2)c(C)n1.CNC(=O)c1ccc(N2CCNCC2)c(C)n1.O=C1Cc2c(ccc(CBr)c2F)N=C1C1CC1.

What is the InChIKey of 6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide?

The InChIKey is MBXOTFUYCAULEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2.C13H11BrFNO.C12H18N4O/c1-14-19(8-7-18(27-14)23(32)26-2)31-11-9-30(10-12-31)13-16-5-6-17-22(20(16)25)29-24(33)21(28-17)15-3-4-15;14-6-8-3-4-10-9(12(8)15)5-11(17)13(16-10)7-1-2-7;1-9-11(16-7-5-14-6-8-16)4-3-10(15-9)12(17)13-2/h5-8,15H,3-4,9-13H2,1-2H3,(H,26,32)(H,29,33);3-4,7H,1-2,5-6H2;3-4,14H,5-8H2,1-2H3,(H,13,17).

What are the key properties of 6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide?

6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide has a molecular weight of 980.96 g/mol, XLogP of 5.81, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 163765513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).