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

C22H23FN4O2 — CID 123429418

IUPAC8-(2-fluorophenyl)-1-methyl-9-piperidin-3-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC1C(=O)NN=C2COc3cc(-c4ccccc4F)c(C4CCCNC4)cc3N21
InChIInChI=1S/C22H23FN4O2/c1-13-22(28)26-25-21-12-29-20-10-17(15-6-2-3-7-18(15)23)16(9-19(20)27(13)21)14-5-4-8-24-11-14/h2-3,6-7,9-10,13-14,24H,4-5,8,11-12H2,1H3,(H,26,28)
InChIKeyZRMWQKUKPINZLB-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.99
Rot. Bonds2

About 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

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 (PubChem CID 123429418) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(2-fluorophenyl)-1-methyl-9-piperidin-3-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID123429418
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name8-(2-fluorophenyl)-1-methyl-9-piperidin-3-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC1C(=O)NN=C2COc3cc(-c4ccccc4F)c(C4CCCNC4)cc3N21
InChIInChI=1S/C22H23FN4O2/c1-13-22(28)26-25-21-12-29-20-10-17(15-6-2-3-7-18(15)23)16(9-19(20)27(13)21)14-5-4-8-24-11-14/h2-3,6-7,9-10,13-14,24H,4-5,8,11-12H2,1H3,(H,26,28)
InChIKeyZRMWQKUKPINZLB-UHFFFAOYSA-N
XLogP2.99
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1-methylpyrrolidin-3-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123483221
(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-[(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
(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
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
1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
CID 86727469
(1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90295938
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-[methyl-[3-methyl-1-(2,2,2-trifluoroacetyl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123585977
(1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90295921

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)NN=C2COc3cc(-c4ccccc4F)c(C4CCCNC4)cc3N21.
What is the InChIKey of 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?
The InChIKey is ZRMWQKUKPINZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-13-22(28)26-25-21-12-29-20-10-17(15-6-2-3-7-18(15)23)16(9-19(20)27(13)21)14-5-4-8-24-11-14/h2-3,6-7,9-10,13-14,24H,4-5,8,11-12H2,1H3,(H,26,28).
What are the key properties of 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?
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 has a molecular weight of 394.45 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123429418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).