(3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C19H25F2N3O — CID 137344578

IUPAC(3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@@H]2CN1C1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H25F2N3O/c1-13-19(25)23-8-2-3-16(23)12-24(13)14-6-9-22(10-7-14)15-4-5-17(20)18(21)11-15/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3/t13-,16-/m1/s1
InChIKeyHHHZJTWNQJZZJN-CZUORRHYSA-N
MW349.43 g/mol
LogP2.63
Rot. Bonds2

About (3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137344578) has the molecular formula C19H25F2N3O and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137344578
Molecular FormulaC19H25F2N3O
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@@H]2CN1C1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H25F2N3O/c1-13-19(25)23-8-2-3-16(23)12-24(13)14-6-9-22(10-7-14)15-4-5-17(20)18(21)11-15/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3/t13-,16-/m1/s1
InChIKeyHHHZJTWNQJZZJN-CZUORRHYSA-N
XLogP2.63
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,8aS)-2-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137339495
(3R,8aR)-3-methyl-2-[(2,4,5-trifluorophenyl)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335293
(3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340027
(3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342865
(3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137345840
(3R)-1-(3,4-difluorophenyl)-3-[(3S)-3-methylpiperidin-1-yl]pyrrolidine-2,5-dione
CID 29158100
2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 137338814
2-(3-fluoro-4-methylphenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79918326
(3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137336254
(3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342101
ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate
CID 144968521
(7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124883542

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137344578) is (3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is C[C@@H]1C(=O)N2CCC[C@@H]2CN1C1CCN(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is HHHZJTWNQJZZJN-CZUORRHYSA-N. The full InChI is InChI=1S/C19H25F2N3O/c1-13-19(25)23-8-2-3-16(23)12-24(13)14-6-9-22(10-7-14)15-4-5-17(20)18(21)11-15/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3/t13-,16-/m1/s1.
What are the key properties of (3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 349.43 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137344578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).