6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one

C20H24FN7O2 — CID 77283343

IUPAC6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)N1
InChIInChI=1S/C20H24FN7O2/c1-12-24-17(7-18(29)25-12)26-8-13-10-27(11-14(13)9-26)20(30)19-15(21)3-2-4-16(19)28-22-5-6-23-28/h2-6,12-14,17,24H,7-11H2,1H3,(H,25,29)
InChIKeyVAJWJVNWLQUWJC-UHFFFAOYSA-N
MW413.46 g/mol
LogP0.19
Rot. Bonds3

About 6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one

6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 77283343) has the molecular formula C20H24FN7O2 and a molecular weight of 413.46 g/mol. Its IUPAC name is 6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID77283343
Molecular FormulaC20H24FN7O2
Molecular Weight413.46 g/mol
Exact Mass413.20
IUPAC Name6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)N1
InChIInChI=1S/C20H24FN7O2/c1-12-24-17(7-18(29)25-12)26-8-13-10-27(11-14(13)9-26)20(30)19-15(21)3-2-4-16(19)28-22-5-6-23-28/h2-6,12-14,17,24H,7-11H2,1H3,(H,25,29)
InChIKeyVAJWJVNWLQUWJC-UHFFFAOYSA-N
XLogP0.19
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one (CID 77283343) is 6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one is CC1NC(=O)CC(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)N1.
What is the InChIKey of 6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is VAJWJVNWLQUWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O2/c1-12-24-17(7-18(29)25-12)26-8-13-10-27(11-14(13)9-26)20(30)19-15(21)3-2-4-16(19)28-22-5-6-23-28/h2-6,12-14,17,24H,7-11H2,1H3,(H,25,29).
What are the key properties of 6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one?
6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 413.46 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 77283343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).