[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone

C16H19FN4O — CID 56950378

IUPAC[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone
SMILESCc1c(F)ccc2[nH]c(C(=O)N3C[C@H]4CN(C)C[C@H]4C3)nc12
InChIInChI=1S/C16H19FN4O/c1-9-12(17)3-4-13-14(9)19-15(18-13)16(22)21-7-10-5-20(2)6-11(10)8-21/h3-4,10-11H,5-8H2,1-2H3,(H,18,19)/t10-,11+
InChIKeyUGGVOGPIDWSWJJ-PHIMTYICSA-N
MW302.35 g/mol
LogP1.64
Rot. Bonds1

About [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone

[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone (PubChem CID 56950378) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone
PubChem CID56950378
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone
SMILESCc1c(F)ccc2[nH]c(C(=O)N3C[C@H]4CN(C)C[C@H]4C3)nc12
InChIInChI=1S/C16H19FN4O/c1-9-12(17)3-4-13-14(9)19-15(18-13)16(22)21-7-10-5-20(2)6-11(10)8-21/h3-4,10-11H,5-8H2,1-2H3,(H,18,19)/t10-,11+
InChIKeyUGGVOGPIDWSWJJ-PHIMTYICSA-N
XLogP1.64
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone?
The IUPAC name of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone (CID 56950378) is [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone is Cc1c(F)ccc2[nH]c(C(=O)N3C[C@H]4CN(C)C[C@H]4C3)nc12.
What is the InChIKey of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone?
The InChIKey is UGGVOGPIDWSWJJ-PHIMTYICSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-9-12(17)3-4-13-14(9)19-15(18-13)16(22)21-7-10-5-20(2)6-11(10)8-21/h3-4,10-11H,5-8H2,1-2H3,(H,18,19)/t10-,11+.
What are the key properties of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone?
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone has a molecular weight of 302.35 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 56950378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).