9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane

C26H35FN4O2 — CID 144642587

IUPAC9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane
SMILESC.CC.CC1CN(C)CCC1c1cc2c(cc1-c1ccccc1F)OCC1=NNC(=O)CN12
InChIInChI=1S/C23H25FN4O2.C2H6.CH4/c1-14-11-27(2)8-7-15(14)17-9-20-21(10-18(17)16-5-3-4-6-19(16)24)30-13-22-25-26-23(29)12-28(20)22;1-2;/h3-6,9-10,14-15H,7-8,11-13H2,1-2H3,(H,26,29);1-2H3;1H4
InChIKeyWGTNMRBXZZOMFU-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.85
Rot. Bonds2

About 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane

9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane (PubChem CID 144642587) has the molecular formula C26H35FN4O2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane.

Molecular Properties

Compound Name9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane
PubChem CID144642587
Molecular FormulaC26H35FN4O2
Molecular Weight454.59 g/mol
Exact Mass454.27
IUPAC Name9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane
SMILESC.CC.CC1CN(C)CCC1c1cc2c(cc1-c1ccccc1F)OCC1=NNC(=O)CN12
InChIInChI=1S/C23H25FN4O2.C2H6.CH4/c1-14-11-27(2)8-7-15(14)17-9-20-21(10-18(17)16-5-3-4-6-19(16)24)30-13-22-25-26-23(29)12-28(20)22;1-2;/h3-6,9-10,14-15H,7-8,11-13H2,1-2H3,(H,26,29);1-2H3;1H4
InChIKeyWGTNMRBXZZOMFU-UHFFFAOYSA-N
XLogP4.85
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane with MolForge

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Related Compounds

9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90220778
8-(2-fluorophenyl)-9-[1-(2-hydroxyethyl)-3-methylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123642910
8-(2-fluorophenyl)-1-methyl-9-(1-methylpyrrolidin-3-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123483221
9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90220858
9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90221362
tert-butyl (3S,4S)-4-[(1R)-8-(2-fluorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]-3-methylpiperidine-1-carboxylate
CID 86727580
8-(2-fluorophenyl)-1-methyl-9-[(3R,4R)-3-methylpiperidin-4-yl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90284248
(1R)-8-(2-fluorophenyl)-1-methyl-9-(3-methylpiperidin-4-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;hydrochloride
CID 144642460
8-(2-fluorophenyl)-1-methyl-9-piperidin-3-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123429418
(1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90295954
(1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90296934
9-(2,5-dimethylpiperazin-1-yl)-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123939987

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane?
The IUPAC name of 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane (CID 144642587) is 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane.
What is the SMILES notation for 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane?
The canonical SMILES for 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane is C.CC.CC1CN(C)CCC1c1cc2c(cc1-c1ccccc1F)OCC1=NNC(=O)CN12.
What is the InChIKey of 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane?
The InChIKey is WGTNMRBXZZOMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2.C2H6.CH4/c1-14-11-27(2)8-7-15(14)17-9-20-21(10-18(17)16-5-3-4-6-19(16)24)30-13-22-25-26-23(29)12-28(20)22;1-2;/h3-6,9-10,14-15H,7-8,11-13H2,1-2H3,(H,26,29);1-2H3;1H4.
What are the key properties of 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane?
9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane has a molecular weight of 454.59 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluorophenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;methane is sourced from PubChem (CID 144642587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).