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

C23H25FN4O2 — CID 86727592

IUPAC(1R)-8-(2-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c(C4CCN(C)CC4)cc3N21
InChIInChI=1S/C23H25FN4O2/c1-14-23(29)26-25-22-13-30-21-12-18(16-5-3-4-6-19(16)24)17(11-20(21)28(14)22)15-7-9-27(2)10-8-15/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,26,29)/t14-/m1/s1
InChIKeyGABPILVYPFTQPJ-CQSZACIVSA-N
MW408.48 g/mol
LogP3.33
Rot. Bonds2

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

(1R)-8-(2-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 86727592) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is (1R)-8-(2-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-8-(2-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID86727592
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name(1R)-8-(2-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c(C4CCN(C)CC4)cc3N21
InChIInChI=1S/C23H25FN4O2/c1-14-23(29)26-25-22-13-30-21-12-18(16-5-3-4-6-19(16)24)17(11-20(21)28(14)22)15-7-9-27(2)10-8-15/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,26,29)/t14-/m1/s1
InChIKeyGABPILVYPFTQPJ-CQSZACIVSA-N
XLogP3.33
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-8-(2-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-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-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-8-(2-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 86727592) is (1R)-8-(2-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-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-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-8-(2-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c(C4CCN(C)CC4)cc3N21.
What is the InChIKey of (1R)-8-(2-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is GABPILVYPFTQPJ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-14-23(29)26-25-22-13-30-21-12-18(16-5-3-4-6-19(16)24)17(11-20(21)28(14)22)15-7-9-27(2)10-8-15/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,26,29)/t14-/m1/s1.
What are the key properties of (1R)-8-(2-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-8-(2-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 408.48 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-(2-fluorophenyl)-1-methyl-9-(1-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 86727592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).