(4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C21H24FN3O — CID 99731341

IUPAC(4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCCNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C21H24FN3O/c1-2-23-21(26)18-13-15-5-3-4-6-19(15)25-12-11-24(14-20(18)25)17-9-7-16(22)8-10-17/h3-10,18,20H,2,11-14H2,1H3,(H,23,26)/t18-,20+/m1/s1
InChIKeyGNUMCYLYALONEY-QUCCMNQESA-N
MW353.44 g/mol
LogP2.83
Rot. Bonds3

About (4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99731341) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is (4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99731341
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name(4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCCNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C21H24FN3O/c1-2-23-21(26)18-13-15-5-3-4-6-19(15)25-12-11-24(14-20(18)25)17-9-7-16(22)8-10-17/h3-10,18,20H,2,11-14H2,1H3,(H,23,26)/t18-,20+/m1/s1
InChIKeyGNUMCYLYALONEY-QUCCMNQESA-N
XLogP2.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,5S)-N-ethyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731665
(4aR,5S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730653
N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800708
(4aR,5S)-3-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119050
(4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118636
(4aS,5S)-N-benzyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118648
(4aS,5S)-3-(4-chlorophenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122991
(4aR,5R)-N-(3-methylbutyl)-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730428
(4aR,5R)-N-benzyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897753
3-(4-chlorophenyl)-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801084
N-ethyl-3-(2-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803548
(4aS,5R)-3-cyclopentyl-N-ethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118728

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99731341) is (4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CCNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3ccc(F)cc3)C[C@@H]12.
What is the InChIKey of (4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is GNUMCYLYALONEY-QUCCMNQESA-N. The full InChI is InChI=1S/C21H24FN3O/c1-2-23-21(26)18-13-15-5-3-4-6-19(15)25-12-11-24(14-20(18)25)17-9-7-16(22)8-10-17/h3-10,18,20H,2,11-14H2,1H3,(H,23,26)/t18-,20+/m1/s1.
What are the key properties of (4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 353.44 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-N-ethyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99731341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).