(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C21H29FN4O3 — CID 45360714

IUPAC(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NC[C@@H](CCC(=O)N2CCOCC2)N2C[C@@H](NCc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C21H29FN4O3/c22-16-3-1-15(2-4-16)12-23-17-11-19-21(28)24-13-18(26(19)14-17)5-6-20(27)25-7-9-29-10-8-25/h1-4,17-19,23H,5-14H2,(H,24,28)/t17-,18+,19-/m0/s1
InChIKeyLUPFJBXAXGRGJX-OTWHNJEPSA-N
MW404.49 g/mol
LogP0.50
Rot. Bonds6

About (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 45360714) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID45360714
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC Name(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NC[C@@H](CCC(=O)N2CCOCC2)N2C[C@@H](NCc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C21H29FN4O3/c22-16-3-1-15(2-4-16)12-23-17-11-19-21(28)24-13-18(26(19)14-17)5-6-20(27)25-7-9-29-10-8-25/h1-4,17-19,23H,5-14H2,(H,24,28)/t17-,18+,19-/m0/s1
InChIKeyLUPFJBXAXGRGJX-OTWHNJEPSA-N
XLogP0.50
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one
CID 126502421
2-[1-(4-fluorobenzyl)-3-oxopiperazin-2-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide
CID 16190619
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(morpholinomethyl)piperazin-2-one
CID 25056005
1-(4-methylbenzyl)-N-(3-morpholin-4-ylpropyl)-5-oxoprolinamide
CID 3236574
1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-2-carboxamide
CID 4069380
N-[3-(Morpholin-4-YL)propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 5309232
2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[5-(4-morpholinyl)pentyl]acetamide
CID 24817844
(R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-1-(2-morpholinoethyl)piperazin-2-one
CID 54580576
US10183009, Example 93
CID 138375286
US10183009, Example 48
CID 138375342
US10183009, Example 49
CID 138375343
US10183009, Example 53
CID 138375346

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 45360714) is (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C1NC[C@@H](CCC(=O)N2CCOCC2)N2C[C@@H](NCc3ccc(F)cc3)C[C@@H]12.
What is the InChIKey of (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is LUPFJBXAXGRGJX-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H29FN4O3/c22-16-3-1-15(2-4-16)12-23-17-11-19-21(28)24-13-18(26(19)14-17)5-6-20(27)25-7-9-29-10-8-25/h1-4,17-19,23H,5-14H2,(H,24,28)/t17-,18+,19-/m0/s1.
What are the key properties of (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 404.49 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 45360714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).