(1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C24H26F2N4O2 — CID 86727607

IUPAC(1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(-c4c(F)cccc4F)c([C@@H]4CCN(C)C[C@@H]4C)cc3N21
InChIInChI=1S/C24H26F2N4O2/c1-13-11-29(3)8-7-15(13)16-9-20-21(10-17(16)23-18(25)5-4-6-19(23)26)32-12-22-27-28-24(31)14(2)30(20)22/h4-6,9-10,13-15H,7-8,11-12H2,1-3H3,(H,28,31)/t13-,14+,15+/m0/s1
InChIKeyZGUHOEPQNPFVGZ-RRFJBIMHSA-N
MW440.49 g/mol
LogP3.72
Rot. Bonds2

About (1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

(1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 86727607) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is (1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID86727607
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name(1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(-c4c(F)cccc4F)c([C@@H]4CCN(C)C[C@@H]4C)cc3N21
InChIInChI=1S/C24H26F2N4O2/c1-13-11-29(3)8-7-15(13)16-9-20-21(10-17(16)23-18(25)5-4-6-19(23)26)32-12-22-27-28-24(31)14(2)30(20)22/h4-6,9-10,13-15H,7-8,11-12H2,1-3H3,(H,28,31)/t13-,14+,15+/m0/s1
InChIKeyZGUHOEPQNPFVGZ-RRFJBIMHSA-N
XLogP3.72
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 86727607) is (1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for (1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is C[C@@H]1C(=O)NN=C2COc3cc(-c4c(F)cccc4F)c([C@@H]4CCN(C)C[C@@H]4C)cc3N21.
What is the InChIKey of (1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is ZGUHOEPQNPFVGZ-RRFJBIMHSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-13-11-29(3)8-7-15(13)16-9-20-21(10-17(16)23-18(25)5-4-6-19(23)26)32-12-22-27-28-24(31)14(2)30(20)22/h4-6,9-10,13-15H,7-8,11-12H2,1-3H3,(H,28,31)/t13-,14+,15+/m0/s1.
What are the key properties of (1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 440.49 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-(2,6-difluorophenyl)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 86727607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).