(3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C15H16ClFN2O2 — CID 137345840

IUPAC(3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@H]2CN1C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN2O2/c1-9-14(20)18-6-2-3-11(18)8-19(9)15(21)10-4-5-13(17)12(16)7-10/h4-5,7,9,11H,2-3,6,8H2,1H3/t9-,11+/m1/s1
InChIKeyWYBSWMZWZSKXPT-KOLCDFICSA-N
MW310.76 g/mol
LogP2.31
Rot. Bonds1

About (3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137345840) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is (3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137345840
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name(3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@H]2CN1C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN2O2/c1-9-14(20)18-6-2-3-11(18)8-19(9)15(21)10-4-5-13(17)12(16)7-10/h4-5,7,9,11H,2-3,6,8H2,1H3/t9-,11+/m1/s1
InChIKeyWYBSWMZWZSKXPT-KOLCDFICSA-N
XLogP2.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341951
(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335742
(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
(3S,8aS)-2-[4-(2-methoxyphenyl)benzoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137336793
(3-chloro-4-fluorophenyl)-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 86781661
(2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid
CID 170433444
(3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 146038735
(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93322724
(3-chloro-4-fluorophenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 82878824
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
(3-amino-4-methylpiperidin-1-yl)-(3-chloro-4-fluorophenyl)methanone
CID 82879192

Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137345840) is (3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is C[C@@H]1C(=O)N2CCC[C@H]2CN1C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is WYBSWMZWZSKXPT-KOLCDFICSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-9-14(20)18-6-2-3-11(18)8-19(9)15(21)10-4-5-13(17)12(16)7-10/h4-5,7,9,11H,2-3,6,8H2,1H3/t9-,11+/m1/s1.
What are the key properties of (3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 310.76 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137345840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).