(3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C16H19FN2O3 — CID 137336254

IUPAC(3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3CCCN3C(=O)[C@@H]2C)cc1F
InChIInChI=1S/C16H19FN2O3/c1-10-15(20)18-7-3-4-12(18)9-19(10)16(21)11-5-6-14(22-2)13(17)8-11/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t10-,12-/m0/s1
InChIKeyCXBWEDJIWLFHBK-JQWIXIFHSA-N
MW306.34 g/mol
LogP1.67
Rot. Bonds2

About (3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137336254) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is (3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137336254
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name(3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3CCCN3C(=O)[C@@H]2C)cc1F
InChIInChI=1S/C16H19FN2O3/c1-10-15(20)18-7-3-4-12(18)9-19(10)16(21)11-5-6-14(22-2)13(17)8-11/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t10-,12-/m0/s1
InChIKeyCXBWEDJIWLFHBK-JQWIXIFHSA-N
XLogP1.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341951
(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,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335742
(3S,8aS)-2-[4-(2-methoxyphenyl)benzoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137336793
methyl 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410118
(3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335564
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
(3-fluoro-4-methoxyphenyl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79546369
[2-(3-aminopropyl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63766326
(3-fluoro-4-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501438
[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63394926
1-(3-fluoro-4-methoxybenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77042001

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137336254) is (3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is COc1ccc(C(=O)N2C[C@@H]3CCCN3C(=O)[C@@H]2C)cc1F.
What is the InChIKey of (3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is CXBWEDJIWLFHBK-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-10-15(20)18-7-3-4-12(18)9-19(10)16(21)11-5-6-14(22-2)13(17)8-11/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 306.34 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137336254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).