(7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile

C17H15F2N3O4 — CID 144616515

IUPAC(7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESCN1CC(=O)N2C(C[C@](C)(C#N)C2c2ccc3c(c2)OC(F)(F)O3)C1=O
InChIInChI=1S/C17H15F2N3O4/c1-16(8-20)6-10-15(24)21(2)7-13(23)22(10)14(16)9-3-4-11-12(5-9)26-17(18,19)25-11/h3-5,10,14H,6-7H2,1-2H3/t10?,14?,16-/m1/s1
InChIKeyJGKUABHLICYYJG-DARSQCIJSA-N
MW363.32 g/mol
LogP1.65
Rot. Bonds1

About (7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile

(7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile (PubChem CID 144616515) has the molecular formula C17H15F2N3O4 and a molecular weight of 363.32 g/mol. Its IUPAC name is (7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name(7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
PubChem CID144616515
Molecular FormulaC17H15F2N3O4
Molecular Weight363.32 g/mol
Exact Mass363.10
IUPAC Name(7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESCN1CC(=O)N2C(C[C@](C)(C#N)C2c2ccc3c(c2)OC(F)(F)O3)C1=O
InChIInChI=1S/C17H15F2N3O4/c1-16(8-20)6-10-15(24)21(2)7-13(23)22(10)14(16)9-3-4-11-12(5-9)26-17(18,19)25-11/h3-5,10,14H,6-7H2,1-2H3/t10?,14?,16-/m1/s1
InChIKeyJGKUABHLICYYJG-DARSQCIJSA-N
XLogP1.65
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The IUPAC name of (7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile (CID 144616515) is (7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile.
What is the SMILES notation for (7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The canonical SMILES for (7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile is CN1CC(=O)N2C(C[C@](C)(C#N)C2c2ccc3c(c2)OC(F)(F)O3)C1=O.
What is the InChIKey of (7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The InChIKey is JGKUABHLICYYJG-DARSQCIJSA-N. The full InChI is InChI=1S/C17H15F2N3O4/c1-16(8-20)6-10-15(24)21(2)7-13(23)22(10)14(16)9-3-4-11-12(5-9)26-17(18,19)25-11/h3-5,10,14H,6-7H2,1-2H3/t10?,14?,16-/m1/s1.
What are the key properties of (7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
(7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile has a molecular weight of 363.32 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile is sourced from PubChem (CID 144616515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).