N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide

C21H23F2N3O — CID 139703076

IUPACN-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide
SMILESO=C(NCCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1F
InChIInChI=1S/C21H23F2N3O/c22-16-6-8-18(19(23)13-16)21(27)24-9-10-25-11-12-26-17(14-25)7-5-15-3-1-2-4-20(15)26/h1-4,6,8,13,17H,5,7,9-12,14H2,(H,24,27)
InChIKeyXZEKLRIIAOYQFL-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.83
Rot. Bonds4

About N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide

N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide (PubChem CID 139703076) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide
PubChem CID139703076
Molecular FormulaC21H23F2N3O
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC NameN-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide
SMILESO=C(NCCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1F
InChIInChI=1S/C21H23F2N3O/c22-16-6-8-18(19(23)13-16)21(27)24-9-10-25-11-12-26-17(14-25)7-5-15-3-1-2-4-20(15)26/h1-4,6,8,13,17H,5,7,9-12,14H2,(H,24,27)
InChIKeyXZEKLRIIAOYQFL-UHFFFAOYSA-N
XLogP2.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide with MolForge

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Related Compounds

N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride
CID 139703055
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide
CID 139703046
N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 139703064
N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
CID 11464115
2,4-difluoro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
CID 90522591
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,4-difluorobenzamide
CID 29406171
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride
CID 139703058
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride
CID 139703041
2-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]isoindole-1,3-dione
CID 139703019
2,4-difluoro-N-[4-[2-(4-methylpiperidin-1-yl)ethylamino]-4-oxobutyl]benzamide
CID 55717928
3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
CID 67554634
N-[4-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-4-oxobutyl]-2,4-difluorobenzamide
CID 29493687

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide?
The IUPAC name of N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide (CID 139703076) is N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide is O=C(NCCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1F.
What is the InChIKey of N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide?
The InChIKey is XZEKLRIIAOYQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O/c22-16-6-8-18(19(23)13-16)21(27)24-9-10-25-11-12-26-17(14-25)7-5-15-3-1-2-4-20(15)26/h1-4,6,8,13,17H,5,7,9-12,14H2,(H,24,27).
What are the key properties of N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide?
N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide has a molecular weight of 371.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide is sourced from PubChem (CID 139703076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).