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

C21H29FN4O2 — CID 45360635

IUPAC(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NC[C@@H](CCC(=O)N2CCCC2)N2C[C@@H](NCc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C21H29FN4O2/c22-16-5-3-15(4-6-16)12-23-17-11-19-21(28)24-13-18(26(19)14-17)7-8-20(27)25-9-1-2-10-25/h3-6,17-19,23H,1-2,7-14H2,(H,24,28)/t17-,18+,19-/m0/s1
InChIKeyAZKFJVSZLRZITM-OTWHNJEPSA-N
MW388.49 g/mol
LogP1.26
Rot. Bonds6

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

(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 45360635) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-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-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID45360635
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NC[C@@H](CCC(=O)N2CCCC2)N2C[C@@H](NCc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C21H29FN4O2/c22-16-5-3-15(4-6-16)12-23-17-11-19-21(28)24-13-18(26(19)14-17)7-8-20(27)25-9-1-2-10-25/h3-6,17-19,23H,1-2,7-14H2,(H,24,28)/t17-,18+,19-/m0/s1
InChIKeyAZKFJVSZLRZITM-OTWHNJEPSA-N
XLogP1.26
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-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-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 45360635) is (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-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-oxo-3-pyrrolidin-1-ylpropyl)-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-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C1NC[C@@H](CCC(=O)N2CCCC2)N2C[C@@H](NCc3ccc(F)cc3)C[C@@H]12.
What is the InChIKey of (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is AZKFJVSZLRZITM-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H29FN4O2/c22-16-5-3-15(4-6-16)12-23-17-11-19-21(28)24-13-18(26(19)14-17)7-8-20(27)25-9-1-2-10-25/h3-6,17-19,23H,1-2,7-14H2,(H,24,28)/t17-,18+,19-/m0/s1.
What are the key properties of (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 388.49 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 45360635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).