2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C15H18FN3O2 — CID 82856756

IUPAC2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCc1c(N)cc(C(=O)N2CCN3C(=O)CCC3C2)cc1F
InChIInChI=1S/C15H18FN3O2/c1-9-12(16)6-10(7-13(9)17)15(21)18-4-5-19-11(8-18)2-3-14(19)20/h6-7,11H,2-5,8,17H2,1H3
InChIKeyGXUCUBKTFYNZNK-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.16
Rot. Bonds1

About 2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82856756) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82856756
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCc1c(N)cc(C(=O)N2CCN3C(=O)CCC3C2)cc1F
InChIInChI=1S/C15H18FN3O2/c1-9-12(16)6-10(7-13(9)17)15(21)18-4-5-19-11(8-18)2-3-14(19)20/h6-7,11H,2-5,8,17H2,1H3
InChIKeyGXUCUBKTFYNZNK-UHFFFAOYSA-N
XLogP1.16
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,5-trifluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856892
2-(4-fluoro-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857067
2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855959
(3-amino-5-fluoro-4-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166231
4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide
CID 61140079
4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid
CID 82856451
(3-amino-5-fluoro-4-methylphenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61114338
(3-amino-5-fluoro-4-methylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 60862183
2-(3-chloro-4-hydroxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863961
(3-amino-5-fluoro-4-methylphenyl)-morpholin-4-ylmethanone
CID 54927621
2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863438
2-(4-amino-1-methylpyrazole-5-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857155

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82856756) is 2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is Cc1c(N)cc(C(=O)N2CCN3C(=O)CCC3C2)cc1F.
What is the InChIKey of 2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is GXUCUBKTFYNZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-9-12(16)6-10(7-13(9)17)15(21)18-4-5-19-11(8-18)2-3-14(19)20/h6-7,11H,2-5,8,17H2,1H3.
What are the key properties of 2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 291.33 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82856756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).