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

C19H23FN8O2 — CID 77458335

IUPAC4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one
SMILESCC1NC(=O)NC(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)N1
InChIInChI=1S/C19H23FN8O2/c1-11-23-18(25-19(30)24-11)27-9-12-7-26(8-13(12)10-27)17(29)16-14(20)3-2-4-15(16)28-21-5-6-22-28/h2-6,11-13,18,23H,7-10H2,1H3,(H2,24,25,30)
InChIKeyKHLQMMHCNFVGOR-UHFFFAOYSA-N
MW414.45 g/mol
LogP-0.06
Rot. Bonds3

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

4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one (PubChem CID 77458335) has the molecular formula C19H23FN8O2 and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one
PubChem CID77458335
Molecular FormulaC19H23FN8O2
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Name4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one
SMILESCC1NC(=O)NC(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)N1
InChIInChI=1S/C19H23FN8O2/c1-11-23-18(25-19(30)24-11)27-9-12-7-26(8-13(12)10-27)17(29)16-14(20)3-2-4-15(16)28-21-5-6-22-28/h2-6,11-13,18,23H,7-10H2,1H3,(H2,24,25,30)
InChIKeyKHLQMMHCNFVGOR-UHFFFAOYSA-N
XLogP-0.06
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one?
The IUPAC name of 4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one (CID 77458335) is 4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one.
What is the SMILES notation for 4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one?
The canonical SMILES for 4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one is CC1NC(=O)NC(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)N1.
What is the InChIKey of 4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one?
The InChIKey is KHLQMMHCNFVGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN8O2/c1-11-23-18(25-19(30)24-11)27-9-12-7-26(8-13(12)10-27)17(29)16-14(20)3-2-4-15(16)28-21-5-6-22-28/h2-6,11-13,18,23H,7-10H2,1H3,(H2,24,25,30).
What are the key properties of 4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one?
4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one has a molecular weight of 414.45 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1,3,5-triazinan-2-one is sourced from PubChem (CID 77458335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).