8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C18H16FN3O3 — CID 123929907

IUPAC8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCOc1ccc(F)c(-c2ccc3c(c2)OCC2=NNC(=O)C(C)N23)c1
InChIInChI=1S/C18H16FN3O3/c1-10-18(23)21-20-17-9-25-16-7-11(3-6-15(16)22(10)17)13-8-12(24-2)4-5-14(13)19/h3-8,10H,9H2,1-2H3,(H,21,23)
InChIKeyPFACKLKHORIDLA-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.53
Rot. Bonds2

About 8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 123929907) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID123929907
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCOc1ccc(F)c(-c2ccc3c(c2)OCC2=NNC(=O)C(C)N23)c1
InChIInChI=1S/C18H16FN3O3/c1-10-18(23)21-20-17-9-25-16-7-11(3-6-15(16)22(10)17)13-8-12(24-2)4-5-14(13)19/h3-8,10H,9H2,1-2H3,(H,21,23)
InChIKeyPFACKLKHORIDLA-UHFFFAOYSA-N
XLogP2.53
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 123929907) is 8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for 8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is COc1ccc(F)c(-c2ccc3c(c2)OCC2=NNC(=O)C(C)N23)c1.
What is the InChIKey of 8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is PFACKLKHORIDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-10-18(23)21-20-17-9-25-16-7-11(3-6-15(16)22(10)17)13-8-12(24-2)4-5-14(13)19/h3-8,10H,9H2,1-2H3,(H,21,23).
What are the key properties of 8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 341.34 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoro-5-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 123929907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).