(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

C23H26ClFN4O2 — CID 144642460

IUPAC(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
SMILESCC1CNCCC1c1cc2c(cc1-c1ccccc1F)OCC1=NNC(=O)[C@@H](C)N12.Cl
InChIInChI=1S/C23H25FN4O2.ClH/c1-13-11-25-8-7-15(13)17-9-20-21(10-18(17)16-5-3-4-6-19(16)24)30-12-22-26-27-23(29)14(2)28(20)22;/h3-6,9-10,13-15,25H,7-8,11-12H2,1-2H3,(H,27,29);1H/t13?,14-,15?;/m1./s1
InChIKeyYMKXHZXAZBGBHU-NTICJULKSA-N
MW444.94 g/mol
LogP3.66
Rot. Bonds2

About (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

(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 (PubChem CID 144642460) has the molecular formula C23H26ClFN4O2 and a molecular weight of 444.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144642460
Molecular FormulaC23H26ClFN4O2
Molecular Weight444.94 g/mol
Exact Mass444.17
IUPAC Name(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
SMILESCC1CNCCC1c1cc2c(cc1-c1ccccc1F)OCC1=NNC(=O)[C@@H](C)N12.Cl
InChIInChI=1S/C23H25FN4O2.ClH/c1-13-11-25-8-7-15(13)17-9-20-21(10-18(17)16-5-3-4-6-19(16)24)30-12-22-26-27-23(29)14(2)28(20)22;/h3-6,9-10,13-15,25H,7-8,11-12H2,1-2H3,(H,27,29);1H/t13?,14-,15?;/m1./s1
InChIKeyYMKXHZXAZBGBHU-NTICJULKSA-N
XLogP3.66
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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
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
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
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
(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
(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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CNCCC1c1cc2c(cc1-c1ccccc1F)OCC1=NNC(=O)[C@@H](C)N12.Cl.
What is the InChIKey of (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?
The InChIKey is YMKXHZXAZBGBHU-NTICJULKSA-N. The full InChI is InChI=1S/C23H25FN4O2.ClH/c1-13-11-25-8-7-15(13)17-9-20-21(10-18(17)16-5-3-4-6-19(16)24)30-12-22-26-27-23(29)14(2)28(20)22;/h3-6,9-10,13-15,25H,7-8,11-12H2,1-2H3,(H,27,29);1H/t13?,14-,15?;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 444.94 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144642460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).