6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C22H32F2N6O2 — CID 164885427

IUPAC6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(CC3CCC4NC(CCF)C(=O)NC4C3)CC2)c(F)n1
InChIInChI=1S/C22H32F2N6O2/c1-25-21(31)16-4-5-19(20(24)27-16)30-10-8-29(9-11-30)13-14-2-3-15-18(12-14)28-22(32)17(26-15)6-7-23/h4-5,14-15,17-18,26H,2-3,6-13H2,1H3,(H,25,31)(H,28,32)
InChIKeyWHVWTKVPENTALP-UHFFFAOYSA-N
MW450.53 g/mol
LogP0.69
Rot. Bonds6

About 6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 164885427) has the molecular formula C22H32F2N6O2 and a molecular weight of 450.53 g/mol. Its IUPAC name is 6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID164885427
Molecular FormulaC22H32F2N6O2
Molecular Weight450.53 g/mol
Exact Mass450.26
IUPAC Name6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(CC3CCC4NC(CCF)C(=O)NC4C3)CC2)c(F)n1
InChIInChI=1S/C22H32F2N6O2/c1-25-21(31)16-4-5-19(20(24)27-16)30-10-8-29(9-11-30)13-14-2-3-15-18(12-14)28-22(32)17(26-15)6-7-23/h4-5,14-15,17-18,26H,2-3,6-13H2,1H3,(H,25,31)(H,28,32)
InChIKeyWHVWTKVPENTALP-UHFFFAOYSA-N
XLogP0.69
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 164885413
N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 164885428
N,6-dimethyl-5-[4-[(4-oxo-3,3a,5,5a,6,7,8,9,9a,9b-decahydro-2H-furo[3,2-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169490025
ethane;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 168900115
6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169266052
5-[4-[5-(5-ethyl-6-oxo-1H-pyridin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 176560737
6-fluoro-5-[4-[(6-fluoro-4-oxo-3,5-dihydro-1H-furo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 172560205
6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981497
5-[(6R)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 170048475
6-fluoro-N-methyl-5-[4-[[(5R)-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176874611
5-[4-[1-(5-ethyl-6-oxo-1H-pyridin-2-yl)piperidin-4-yl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 176560575
5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 169189566

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 164885427) is 6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(CC3CCC4NC(CCF)C(=O)NC4C3)CC2)c(F)n1.
What is the InChIKey of 6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is WHVWTKVPENTALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N6O2/c1-25-21(31)16-4-5-19(20(24)27-16)30-10-8-29(9-11-30)13-14-2-3-15-18(12-14)28-22(32)17(26-15)6-7-23/h4-5,14-15,17-18,26H,2-3,6-13H2,1H3,(H,25,31)(H,28,32).
What are the key properties of 6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 450.53 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 164885427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).