(3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one

C19H23F2N3O2 — CID 124807559

IUPAC(3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one
SMILESO=C([C@@H]1CCN(c2cc(F)cc(F)c2)C1=O)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C19H23F2N3O2/c20-13-9-14(21)11-16(10-13)24-6-4-17(19(24)26)18(25)23-8-7-22-5-2-1-3-15(22)12-23/h9-11,15,17H,1-8,12H2/t15-,17-/m0/s1
InChIKeyVJYMUVVCMIOVDV-RDJZCZTQSA-N
MW363.41 g/mol
LogP2.01
Rot. Bonds2

About (3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one

(3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one (PubChem CID 124807559) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is (3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one
PubChem CID124807559
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name(3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one
SMILESO=C([C@@H]1CCN(c2cc(F)cc(F)c2)C1=O)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C19H23F2N3O2/c20-13-9-14(21)11-16(10-13)24-6-4-17(19(24)26)18(25)23-8-7-22-5-2-1-3-15(22)12-23/h9-11,15,17H,1-8,12H2/t15-,17-/m0/s1
InChIKeyVJYMUVVCMIOVDV-RDJZCZTQSA-N
XLogP2.01
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one
CID 125147070
(2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 125152682
1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 86896761
1-[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353711
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 95590084
1-(4-chlorophenyl)-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 120994644
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 167772223
(3R)-1-(3,5-difluorophenyl)-3-hydroxypyrrolidin-2-one
CID 59593460
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoacetaldehyde
CID 116999426
(3S)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 124695127
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[(2R)-piperidin-2-yl]methanone;dihydrochloride
CID 119868312
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(pyrrolidin-2-yl)methanone;dihydrochloride
CID 119868355

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one (CID 124807559) is (3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one is O=C([C@@H]1CCN(c2cc(F)cc(F)c2)C1=O)N1CCN2CCCC[C@H]2C1.
What is the InChIKey of (3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one?
The InChIKey is VJYMUVVCMIOVDV-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c20-13-9-14(21)11-16(10-13)24-6-4-17(19(24)26)18(25)23-8-7-22-5-2-1-3-15(22)12-23/h9-11,15,17H,1-8,12H2/t15-,17-/m0/s1.
What are the key properties of (3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one?
(3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one has a molecular weight of 363.41 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 124807559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).