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

C23H26FN5O2 — CID 123939987

IUPAC9-(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
SMILESCC1CN(c2cc3c(cc2-c2ccccc2F)OCC2=NNC(=O)C(C)N23)C(C)CN1
InChIInChI=1S/C23H26FN5O2/c1-13-11-28(14(2)10-25-13)19-9-20-21(8-17(19)16-6-4-5-7-18(16)24)31-12-22-26-27-23(30)15(3)29(20)22/h4-9,13-15,25H,10-12H2,1-3H3,(H,27,30)
InChIKeyNQTXXAOLTNMACB-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.71
Rot. Bonds2

About 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

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 (PubChem CID 123939987) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID123939987
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name9-(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
SMILESCC1CN(c2cc3c(cc2-c2ccccc2F)OCC2=NNC(=O)C(C)N23)C(C)CN1
InChIInChI=1S/C23H26FN5O2/c1-13-11-28(14(2)10-25-13)19-9-20-21(8-17(19)16-6-4-5-7-18(16)24)31-12-22-26-27-23(30)15(3)29(20)22/h4-9,13-15,25H,10-12H2,1-3H3,(H,27,30)
InChIKeyNQTXXAOLTNMACB-UHFFFAOYSA-N
XLogP2.71
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
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
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
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)-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)-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
(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
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
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
(1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 144642494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(c2cc3c(cc2-c2ccccc2F)OCC2=NNC(=O)C(C)N23)C(C)CN1.
What is the InChIKey of 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?
The InChIKey is NQTXXAOLTNMACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-13-11-28(14(2)10-25-13)19-9-20-21(8-17(19)16-6-4-5-7-18(16)24)31-12-22-26-27-23(30)15(3)29(20)22/h4-9,13-15,25H,10-12H2,1-3H3,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 423.49 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123939987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).