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

C18H17FN4O2 — CID 90296934

IUPAC(1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCNc1cc2c(cc1-c1ccccc1F)OCC1=NNC(=O)[C@H](C)N12
InChIInChI=1S/C18H17FN4O2/c1-10-18(24)22-21-17-9-25-16-7-12(11-5-3-4-6-13(11)19)14(20-2)8-15(16)23(10)17/h3-8,10,20H,9H2,1-2H3,(H,22,24)/t10-/m0/s1
InChIKeyHDPLOJRTZKBUJC-JTQLQIEISA-N
MW340.36 g/mol
LogP2.57
Rot. Bonds2

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

(1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 90296934) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is (1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID90296934
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name(1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCNc1cc2c(cc1-c1ccccc1F)OCC1=NNC(=O)[C@H](C)N12
InChIInChI=1S/C18H17FN4O2/c1-10-18(24)22-21-17-9-25-16-7-12(11-5-3-4-6-13(11)19)14(20-2)8-15(16)23(10)17/h3-8,10,20H,9H2,1-2H3,(H,22,24)/t10-/m0/s1
InChIKeyHDPLOJRTZKBUJC-JTQLQIEISA-N
XLogP2.57
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(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)-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
(1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 159195562
(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
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
acetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 160883322

Frequently Asked Questions

What is the IUPAC name of (1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (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) is (1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for (1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CNc1cc2c(cc1-c1ccccc1F)OCC1=NNC(=O)[C@H](C)N12.
What is the InChIKey of (1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is HDPLOJRTZKBUJC-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-10-18(24)22-21-17-9-25-16-7-12(11-5-3-4-6-13(11)19)14(20-2)8-15(16)23(10)17/h3-8,10,20H,9H2,1-2H3,(H,22,24)/t10-/m0/s1.
What are the key properties of (1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 340.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 90296934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).