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

C21H31FN4O2 — CID 45360757

IUPAC3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(F)cc3)CN12
InChIInChI=1S/C21H31FN4O2/c1-3-25(4-2)20(27)10-9-18-13-24-21(28)19-11-17(14-26(18)19)23-12-15-5-7-16(22)8-6-15/h5-8,17-19,23H,3-4,9-14H2,1-2H3,(H,24,28)/t17-,18+,19-/m0/s1
InChIKeyVWXCDQOMNYUFQG-OTWHNJEPSA-N
MW390.50 g/mol
LogP1.51
Rot. Bonds8

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

3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide (PubChem CID 45360757) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
PubChem CID45360757
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Name3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(F)cc3)CN12
InChIInChI=1S/C21H31FN4O2/c1-3-25(4-2)20(27)10-9-18-13-24-21(28)19-11-17(14-26(18)19)23-12-15-5-7-16(22)8-6-15/h5-8,17-19,23H,3-4,9-14H2,1-2H3,(H,24,28)/t17-,18+,19-/m0/s1
InChIKeyVWXCDQOMNYUFQG-OTWHNJEPSA-N
XLogP1.51
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Cyclo(L-Phe-L-Pro)
CID 443440
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CID 70573
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CID 3519775
(3S-trans)-3-benzylhexahydropyrrolo(1,2-a)pyrazine-1,4-dione
CID 99895
1-Benzyl-4-(propylamino)piperidine-4-carboxamide
CID 70574
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009
Smac peptido-mimetic 1
CID 11200722
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
2-amino-4-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1-(2,3-dihydro-1H-isoindol-2-yl)butane-1,4-dione
CID 11375559
1G244
CID 56658139
(R)-N-Benzyl-2-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 155213164

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
The IUPAC name of 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide (CID 45360757) is 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(F)cc3)CN12.
What is the InChIKey of 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
The InChIKey is VWXCDQOMNYUFQG-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-3-25(4-2)20(27)10-9-18-13-24-21(28)19-11-17(14-26(18)19)23-12-15-5-7-16(22)8-6-15/h5-8,17-19,23H,3-4,9-14H2,1-2H3,(H,24,28)/t17-,18+,19-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide has a molecular weight of 390.50 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 45360757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).