(3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C16H20FN3O2 — CID 56860604

IUPAC(3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1ccc(F)c(CN[C@H]2C[C@H]3C(=O)N[C@H](C)C(=O)N3C2)c1
InChIInChI=1S/C16H20FN3O2/c1-9-3-4-13(17)11(5-9)7-18-12-6-14-15(21)19-10(2)16(22)20(14)8-12/h3-5,10,12,14,18H,6-8H2,1-2H3,(H,19,21)/t10-,12+,14+/m1/s1
InChIKeyBSJARMZTBHWQEU-OSMZGAPFSA-N
MW305.35 g/mol
LogP0.71
Rot. Bonds3

About (3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56860604) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is (3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56860604
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name(3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1ccc(F)c(CN[C@H]2C[C@H]3C(=O)N[C@H](C)C(=O)N3C2)c1
InChIInChI=1S/C16H20FN3O2/c1-9-3-4-13(17)11(5-9)7-18-12-6-14-15(21)19-10(2)16(22)20(14)8-12/h3-5,10,12,14,18H,6-8H2,1-2H3,(H,19,21)/t10-,12+,14+/m1/s1
InChIKeyBSJARMZTBHWQEU-OSMZGAPFSA-N
XLogP0.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56860604) is (3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is Cc1ccc(F)c(CN[C@H]2C[C@H]3C(=O)N[C@H](C)C(=O)N3C2)c1.
What is the InChIKey of (3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is BSJARMZTBHWQEU-OSMZGAPFSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-9-3-4-13(17)11(5-9)7-18-12-6-14-15(21)19-10(2)16(22)20(14)8-12/h3-5,10,12,14,18H,6-8H2,1-2H3,(H,19,21)/t10-,12+,14+/m1/s1.
What are the key properties of (3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 305.35 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56860604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).