[(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone

C24H28FN3OS — CID 93119085

IUPAC[(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone
SMILESO=C([C@@H]1Cc2ccccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12)N1CCSCC1
InChIInChI=1S/C24H28FN3OS/c25-20-7-5-18(6-8-20)16-26-9-10-28-22-4-2-1-3-19(22)15-21(23(28)17-26)24(29)27-11-13-30-14-12-27/h1-8,21,23H,9-17H2/t21-,23+/m1/s1
InChIKeyNUZUJBZGCYFDJB-GGAORHGYSA-N
MW425.57 g/mol
LogP3.26
Rot. Bonds3

About [(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone

[(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone (PubChem CID 93119085) has the molecular formula C24H28FN3OS and a molecular weight of 425.57 g/mol. Its IUPAC name is [(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone
PubChem CID93119085
Molecular FormulaC24H28FN3OS
Molecular Weight425.57 g/mol
Exact Mass425.19
IUPAC Name[(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone
SMILESO=C([C@@H]1Cc2ccccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12)N1CCSCC1
InChIInChI=1S/C24H28FN3OS/c25-20-7-5-18(6-8-20)16-26-9-10-28-22-4-2-1-3-19(22)15-21(23(28)17-26)24(29)27-11-13-30-14-12-27/h1-8,21,23H,9-17H2/t21-,23+/m1/s1
InChIKeyNUZUJBZGCYFDJB-GGAORHGYSA-N
XLogP3.26
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone with MolForge

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Related Compounds

[(4aS,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone
CID 129364877
(4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123065
(4aR,5R)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123066
(4aR,5R)-3-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732461
(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118708
3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone
CID 42804797
3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803509
(4aS,5S)-3-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119083
(4aS,5R)-N-benzyl-3-[(4-chlorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118665
(4aR,5R)-N-benzyl-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897833
ethyl 4-[(4aS,5R)-3-benzyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123170
(4aR,5S)-3-[(4-fluorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732673

Frequently Asked Questions

What is the IUPAC name of [(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone (CID 93119085) is [(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone is O=C([C@@H]1Cc2ccccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12)N1CCSCC1.
What is the InChIKey of [(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is NUZUJBZGCYFDJB-GGAORHGYSA-N. The full InChI is InChI=1S/C24H28FN3OS/c25-20-7-5-18(6-8-20)16-26-9-10-28-22-4-2-1-3-19(22)15-21(23(28)17-26)24(29)27-11-13-30-14-12-27/h1-8,21,23H,9-17H2/t21-,23+/m1/s1.
What are the key properties of [(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone?
[(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 425.57 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 93119085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).